| FORMULA: C5H9BrN4 | |
| MOLECULAR_WEIGHT: 204.0 | |
| NIST: 486930 | |
| DB: 1 | |
| SMILES: CN(C)c1nc(Br)nn1C | |
| INCHIKEY: QPGCLRNPGBADMD-UHFFFAOYSA-N | |
| COMPOUND_NAME: 3-Bromo-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine | |
| PARENT_MASS: 204.001058 | |
| NUM PEAKS: 84 | |
| 12.0 0.006006006006006006 | |
| 13.0 0.01001001001001001 | |
| 14.0 0.007007007007007007 | |
| 15.0 1.0 | |
| 16.0 0.005005005005005005 | |
| 26.0 0.018018018018018018 | |
| 27.0 0.0890890890890891 | |
| 28.0 0.5685685685685685 | |
| 29.0 0.19019019019019018 | |
| 30.0 0.056056056056056056 | |
| 31.0 0.004004004004004004 | |
| 35.0 0.001001001001001001 | |
| 36.0 0.02002002002002002 | |
| 38.0 0.024024024024024024 | |
| 39.0 0.022022022022022022 | |
| 40.0 0.0960960960960961 | |
| 41.0 0.06906906906906907 | |
| 42.0 0.3763763763763764 | |
| 43.0 0.2802802802802803 | |
| 44.0 0.4874874874874875 | |
| 45.0 0.013013013013013013 | |
| 52.0 0.01001001001001001 | |
| 53.0 0.05005005005005005 | |
| 54.0 0.04904904904904905 | |
| 55.0 0.1841841841841842 | |
| 56.0 0.1941941941941942 | |
| 57.0 0.021021021021021023 | |
| 58.0 0.008008008008008008 | |
| 66.0 0.007007007007007007 | |
| 67.0 0.12512512512512514 | |
| 68.0 0.005005005005005005 | |
| 69.0 0.0980980980980981 | |
| 70.0 0.03303303303303303 | |
| 71.0 0.35235235235235235 | |
| 72.0 0.008008008008008008 | |
| 73.0 0.002002002002002002 | |
| 79.0 0.016016016016016016 | |
| 80.0 0.03303303303303303 | |
| 81.0 0.04104104104104104 | |
| 82.0 0.14814814814814814 | |
| 83.0 0.03803803803803804 | |
| 84.0 0.003003003003003003 | |
| 85.0 0.04104104104104104 | |
| 93.0 0.002002002002002002 | |
| 95.0 0.001001001001001001 | |
| 96.0 0.07307307307307308 | |
| 97.0 0.006006006006006006 | |
| 105.0 0.003003003003003003 | |
| 106.0 0.04004004004004004 | |
| 107.0 0.004004004004004004 | |
| 108.0 0.04104104104104104 | |
| 109.0 0.13213213213213212 | |
| 110.0 0.003003003003003003 | |
| 120.0 0.008008008008008008 | |
| 122.0 0.01001001001001001 | |
| 123.0 0.004004004004004004 | |
| 125.0 0.38238238238238237 | |
| 126.0 0.022022022022022022 | |
| 133.0 0.031031031031031032 | |
| 134.0 0.08608608608608609 | |
| 135.0 0.03403403403403404 | |
| 136.0 0.08508508508508508 | |
| 137.0 0.002002002002002002 | |
| 147.0 0.008008008008008008 | |
| 149.0 0.007007007007007007 | |
| 161.0 0.001001001001001001 | |
| 162.0 0.03403403403403404 | |
| 163.0 0.004004004004004004 | |
| 164.0 0.03303303303303303 | |
| 165.0 0.004004004004004004 | |
| 174.0 0.002002002002002002 | |
| 175.0 0.0890890890890891 | |
| 176.0 0.008008008008008008 | |
| 177.0 0.08808808808808809 | |
| 178.0 0.008008008008008008 | |
| 189.0 0.14614614614614616 | |
| 190.0 0.013013013013013013 | |
| 191.0 0.14214214214214213 | |
| 192.0 0.012012012012012012 | |
| 203.0 0.007007007007007007 | |
| 204.0 0.18618618618618618 | |
| 205.0 0.01901901901901902 | |
| 206.0 0.18118118118118118 | |
| 207.0 0.012012012012012012 | |
| FORMULA: CH3F2N | |
| MOLECULAR_WEIGHT: 67.0 | |
| NIST: 205 | |
| DB: 2 | |
| SMILES: CN(F)F | |
| INCHIKEY: KTNJOGGUCNTDHY-UHFFFAOYSA-N | |
| COMPOUND_NAME: Methanamine, N,N-difluoro- | |
| PARENT_MASS: 67.0233555 | |
| NUM PEAKS: 17 | |
| 12.0 0.02702702702702703 | |
| 13.0 0.044044044044044044 | |
| 14.0 0.07807807807807808 | |
| 15.0 1.0 | |
| 19.0 0.02702702702702703 | |
| 20.0 0.014014014014014014 | |
| 26.0 0.022022022022022022 | |
| 27.0 0.15815815815815815 | |
| 28.0 0.7957957957957958 | |
| 29.0 0.056056056056056056 | |
| 33.0 0.043043043043043044 | |
| 46.0 0.08408408408408409 | |
| 47.0 0.036036036036036036 | |
| 52.0 0.004004004004004004 | |
| 66.0 0.055055055055055056 | |
| 67.0 0.3833833833833834 | |
| 68.0 0.005005005005005005 | |
| FORMULA: C7H10N2 | |
| MOLECULAR_WEIGHT: 122.0 | |
| NIST: 428623 | |
| DB: 4 | |
| SMILES: CN(C)c1ccccn1 | |
| INCHIKEY: PSHKMPUSSFXUIA-UHFFFAOYSA-N | |
| COMPOUND_NAME: N,N-Dimethyl-2-pyridinamine | |
| PARENT_MASS: 122.0843983 | |
| NUM PEAKS: 49 | |
| 13.0 0.011011011011011011 | |
| 14.0 0.1031031031031031 | |
| 15.0 1.0 | |
| 16.0 0.015015015015015015 | |
| 26.0 0.07707707707707707 | |
| 27.0 0.1021021021021021 | |
| 28.0 0.3963963963963964 | |
| 29.0 0.04704704704704705 | |
| 30.0 0.008008008008008008 | |
| 37.0 0.03003003003003003 | |
| 38.0 0.06506506506506507 | |
| 39.0 0.14314314314314314 | |
| 40.0 0.11011011011011011 | |
| 41.0 0.13613613613613615 | |
| 42.0 0.7047047047047047 | |
| 43.0 0.07707707707707707 | |
| 44.0 0.07207207207207207 | |
| 49.0 0.02902902902902903 | |
| 50.0 0.13113113113113112 | |
| 51.0 0.22722722722722724 | |
| 52.0 0.21521521521521522 | |
| 53.0 0.09009009009009009 | |
| 54.0 0.016016016016016016 | |
| 55.0 0.007007007007007007 | |
| 63.0 0.011011011011011011 | |
| 64.0 0.025025025025025027 | |
| 65.0 0.016016016016016016 | |
| 66.0 0.01901901901901902 | |
| 67.0 0.01001001001001001 | |
| 68.0 0.009009009009009009 | |
| 69.0 0.014014014014014014 | |
| 75.0 0.026026026026026026 | |
| 76.0 0.04804804804804805 | |
| 77.0 0.01701701701701702 | |
| 78.0 0.3353353353353353 | |
| 79.0 0.3133133133133133 | |
| 80.0 0.07107107107107107 | |
| 81.0 0.006006006006006006 | |
| 92.0 0.026026026026026026 | |
| 93.0 0.3983983983983984 | |
| 94.0 0.04504504504504504 | |
| 95.0 0.005005005005005005 | |
| 105.0 0.013013013013013013 | |
| 106.0 0.005005005005005005 | |
| 107.0 0.4914914914914915 | |
| 108.0 0.04104104104104104 | |
| 121.0 0.05305305305305305 | |
| 122.0 0.25325325325325326 | |
| 123.0 0.03203203203203203 | |
| FORMULA: C2H6N2 | |
| MOLECULAR_WEIGHT: 58.0 | |
| NIST: 136 | |
| DB: 5 | |
| SMILES: C/N=N/C | |
| INCHIKEY: JCCAVOLDXDEODY-ONEGZZNKSA-N | |
| COMPOUND_NAME: Diazene, dimethyl- | |
| PARENT_MASS: 58.0530982 | |
| NUM PEAKS: 27 | |
| 2.0 0.007007007007007007 | |
| 12.0 0.012012012012012012 | |
| 13.0 0.035035035035035036 | |
| 14.0 0.1041041041041041 | |
| 15.0 1.0 | |
| 16.0 0.013013013013013013 | |
| 17.0 0.001001001001001001 | |
| 24.0 0.001001001001001001 | |
| 25.0 0.001001001001001001 | |
| 26.0 0.018018018018018018 | |
| 27.0 0.12912912912912913 | |
| 28.0 0.2902902902902903 | |
| 29.0 0.01901901901901902 | |
| 30.0 0.028028028028028028 | |
| 31.0 0.001001001001001001 | |
| 39.0 0.001001001001001001 | |
| 40.0 0.002002002002002002 | |
| 41.0 0.023023023023023025 | |
| 42.0 0.1781781781781782 | |
| 43.0 0.35135135135135137 | |
| 44.0 0.008008008008008008 | |
| 54.0 0.001001001001001001 | |
| 55.0 0.002002002002002002 | |
| 56.0 0.002002002002002002 | |
| 57.0 0.01701701701701702 | |
| 58.0 0.15515515515515516 | |
| 59.0 0.004004004004004004 | |
| FORMULA: C4H5NO2 | |
| MOLECULAR_WEIGHT: 99.0 | |
| NIST: 460744 | |
| DB: 14 | |
| SMILES: COC(=O)CC#N | |
| INCHIKEY: ANGDWNBGPBMQHW-UHFFFAOYSA-N | |
| COMPOUND_NAME: Acetic acid, cyano-, methyl ester | |
| PARENT_MASS: 99.032028 | |
| NUM PEAKS: 27 | |
| 12.0 0.013013013013013013 | |
| 14.0 0.03303303303303303 | |
| 15.0 1.0 | |
| 16.0 0.015015015015015015 | |
| 27.0 0.001001001001001001 | |
| 28.0 0.026026026026026026 | |
| 29.0 0.06406406406406406 | |
| 30.0 0.0 | |
| 31.0 0.03003003003003003 | |
| 32.0 0.0 | |
| 33.0 0.0 | |
| 38.0 0.001001001001001001 | |
| 39.0 0.08508508508508508 | |
| 40.0 0.26626626626626626 | |
| 41.0 0.001001001001001001 | |
| 42.0 0.021021021021021023 | |
| 45.0 0.002002002002002002 | |
| 54.0 0.021021021021021023 | |
| 55.0 0.03403403403403404 | |
| 57.0 0.001001001001001001 | |
| 59.0 0.6546546546546547 | |
| 60.0 0.026026026026026026 | |
| 67.0 0.003003003003003003 | |
| 68.0 0.35035035035035034 | |
| 69.0 0.012012012012012012 | |
| 99.0 0.014014014014014014 | |
| 100.0 0.0 | |
| FORMULA: C2H2 | |
| MOLECULAR_WEIGHT: 26.0 | |
| NIST: 18811 | |
| DB: 31 | |
| SMILES: C#C | |
| INCHIKEY: HSFWRNGVRCDJHI-UHFFFAOYSA-N | |
| COMPOUND_NAME: Acetylene | |
| PARENT_MASS: 26.01565 | |
| NUM PEAKS: 8 | |
| 12.0 0.025025025025025027 | |
| 13.0 0.056056056056056056 | |
| 14.0 0.002002002002002002 | |
| 24.0 0.056056056056056056 | |
| 25.0 0.2012012012012012 | |
| 26.0 1.0 | |
| 27.0 0.028028028028028028 | |
| 28.0 0.002002002002002002 | |
| FORMULA: C2H2 | |
| MOLECULAR_WEIGHT: 26.0 | |
| NIST: 8 | |
| DB: 32 | |
| SMILES: C#C | |
| INCHIKEY: HSFWRNGVRCDJHI-UHFFFAOYSA-N | |
| COMPOUND_NAME: Acetylene | |
| PARENT_MASS: 26.01565 | |
| NUM PEAKS: 7 | |
| 12.0 0.011011011011011011 | |
| 13.0 0.042042042042042045 | |
| 14.0 0.003003003003003003 | |
| 24.0 0.056056056056056056 | |
| 25.0 0.20520520520520522 | |
| 26.0 1.0 | |
| 27.0 0.022022022022022022 | |
| FORMULA: C6H7NO2 | |
| MOLECULAR_WEIGHT: 125.0 | |
| NIST: 428033 | |
| DB: 33 | |
| SMILES: CCN1C(=O)C=CC1=O | |
| INCHIKEY: HDFGOPSGAURCEO-UHFFFAOYSA-N | |
| COMPOUND_NAME: 1H-Pyrrole-2,5-dione, 1-ethyl- | |
| PARENT_MASS: 125.0476785 | |
| NUM PEAKS: 44 | |
| 14.0 0.03303303303303303 | |
| 15.0 0.14214214214214213 | |
| 16.0 0.02002002002002002 | |
| 18.0 0.06006006006006006 | |
| 25.0 0.07107107107107107 | |
| 26.0 1.0 | |
| 27.0 0.4974974974974975 | |
| 28.0 0.7927927927927928 | |
| 29.0 0.2002002002002002 | |
| 30.0 0.04004004004004004 | |
| 31.0 0.024024024024024024 | |
| 32.0 0.07507507507507508 | |
| 36.0 0.013013013013013013 | |
| 37.0 0.06106106106106106 | |
| 38.0 0.09009009009009009 | |
| 40.0 0.3153153153153153 | |
| 41.0 0.3793793793793794 | |
| 42.0 0.6706706706706707 | |
| 44.0 0.37037037037037035 | |
| 45.0 0.026026026026026026 | |
| 50.0 0.015015015015015015 | |
| 51.0 0.026026026026026026 | |
| 52.0 0.06806806806806807 | |
| 53.0 0.38738738738738737 | |
| 54.0 0.6816816816816816 | |
| 55.0 0.23923923923923923 | |
| 56.0 0.19519519519519518 | |
| 57.0 0.013013013013013013 | |
| 61.0 0.009009009009009009 | |
| 63.0 0.007007007007007007 | |
| 64.0 0.006006006006006006 | |
| 68.0 0.01701701701701702 | |
| 69.0 0.03003003003003003 | |
| 70.0 0.02702702702702703 | |
| 71.0 0.012012012012012012 | |
| 80.0 0.02002002002002002 | |
| 82.0 0.21121121121121122 | |
| 83.0 0.015015015015015015 | |
| 96.0 0.02902902902902903 | |
| 110.0 0.6396396396396397 | |
| 111.0 0.036036036036036036 | |
| 124.0 0.013013013013013013 | |
| 125.0 0.5705705705705706 | |
| 126.0 0.04804804804804805 | |
| FORMULA: C2H3Cl | |
| MOLECULAR_WEIGHT: 62.0 | |
| NIST: 35018 | |
| DB: 59 | |
| SMILES: C=CCl | |
| INCHIKEY: BZHJMEDXRYGGRV-UHFFFAOYSA-N | |
| COMPOUND_NAME: Ethene, chloro- | |
| PARENT_MASS: 61.9923277 | |
| NUM PEAKS: 22 | |
| 25.0 0.13713713713713713 | |
| 26.0 0.34034034034034033 | |
| 27.0 1.0 | |
| 28.0 0.023023023023023025 | |
| 29.0 0.0 | |
| 35.0 0.08708708708708708 | |
| 36.0 0.01901901901901902 | |
| 37.0 0.028028028028028028 | |
| 38.0 0.006006006006006006 | |
| 47.0 0.042042042042042045 | |
| 48.0 0.01701701701701702 | |
| 49.0 0.014014014014014014 | |
| 50.0 0.006006006006006006 | |
| 51.0 0.0 | |
| 52.0 0.0 | |
| 59.0 0.014014014014014014 | |
| 60.0 0.04604604604604605 | |
| 61.0 0.06806806806806807 | |
| 62.0 0.7667667667667668 | |
| 63.0 0.03803803803803804 | |
| 64.0 0.24224224224224225 | |
| 65.0 0.005005005005005005 | |
| FORMULA: C3H6O2S | |
| MOLECULAR_WEIGHT: 106.0 | |
| NIST: 163431 | |
| DB: 60 | |
| SMILES: C=CS(C)(=O)=O | |
| INCHIKEY: WUIJTQZXUURFQU-UHFFFAOYSA-N | |
| COMPOUND_NAME: Ethene, (methylsulfonyl)- | |
| PARENT_MASS: 106.0088506 | |
| NUM PEAKS: 57 | |
| 25.0 0.007007007007007007 | |
| 26.0 0.0920920920920921 | |
| 27.0 1.0 | |
| 28.0 0.011011011011011011 | |
| 30.0 0.0 | |
| 31.0 0.03203203203203203 | |
| 33.0 0.001001001001001001 | |
| 34.0 0.008008008008008008 | |
| 35.0 0.003003003003003003 | |
| 36.0 0.0 | |
| 37.0 0.001001001001001001 | |
| 38.0 0.003003003003003003 | |
| 39.0 0.023023023023023025 | |
| 40.0 0.003003003003003003 | |
| 41.0 0.013013013013013013 | |
| 42.0 0.01001001001001001 | |
| 43.0 0.1021021021021021 | |
| 44.0 0.26626626626626626 | |
| 45.0 0.055055055055055056 | |
| 46.0 0.03203203203203203 | |
| 47.0 0.057057057057057055 | |
| 48.0 0.2002002002002002 | |
| 49.0 0.02902902902902903 | |
| 50.0 0.02002002002002002 | |
| 51.0 0.001001001001001001 | |
| 52.0 0.0 | |
| 55.0 0.001001001001001001 | |
| 56.0 0.0 | |
| 57.0 0.03403403403403404 | |
| 58.0 0.014014014014014014 | |
| 59.0 0.007007007007007007 | |
| 60.0 0.011011011011011011 | |
| 61.0 0.07407407407407407 | |
| 62.0 0.007007007007007007 | |
| 63.0 0.8478478478478478 | |
| 64.0 0.21121121121121122 | |
| 65.0 0.35135135135135137 | |
| 66.0 0.01001001001001001 | |
| 67.0 0.013013013013013013 | |
| 69.0 0.002002002002002002 | |
| 70.0 0.0 | |
| 71.0 0.0 | |
| 73.0 0.0 | |
| 74.0 0.002002002002002002 | |
| 75.0 0.003003003003003003 | |
| 77.0 0.07607607607607608 | |
| 78.0 0.005005005005005005 | |
| 79.0 0.05005005005005005 | |
| 80.0 0.044044044044044044 | |
| 81.0 0.003003003003003003 | |
| 82.0 0.001001001001001001 | |
| 91.0 0.14614614614614616 | |
| 92.0 0.004004004004004004 | |
| 93.0 0.006006006006006006 | |
| 95.0 0.0 | |
| 106.0 0.001001001001001001 | |
| 107.0 0.012012012012012012 | |