File size: 13,046 Bytes
107d140 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 | 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
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