苯代三聚氰胺(91-76-9)質(zhì)譜(MS)
InChI:InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
InChIKey: GZVHEAJQGPRDLQ-UHFFFAOYSA-N
Smiles:N1=C(C2=CC=CC=C2)N=C(N)N=C1N
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Mass
MS-NW-0183
2,4-diamino-6-phenyl-1,3,5-triazine
C9H9N5 (Mass of molecular ion: 187)
Source Temperature: 180 °C
Sample Temperature: 0 °C
Direct, 75 eV
28.0 2.1
39.0 1.5
42.0 2.8
43.0 19.6
50.0 3.5
51.0 5.3
52.0 1.5
68.0 2.9
75.0 2.1
76.0 9.1
77.0 9.2
83.0 2.0
84.0 1.3
102.0 1.2
103.0 23.2
104.0 23.2
105.0 1.8
117.0 1.3
118.0 1.8
119.0 1.7
129.0 1.4
144.0 4.9
145.0 1.4
146.0 3.0
186.0 37.0
187.0 100.0
188.0 12.1
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C9 H9 N5
|
0.038 g : 0.5 ml DMSO-d6
|
| 2,4-diamino-6-phenyl-1,3,5-triazine
|
 |
Assign. Shift(ppm)
A 8.291
B 7.524
C 7.486
D 6.85
|
Hz ppm Int.
3326.42 8.324 33
3318.48 8.304 789
3317.02 8.300 981
3315.43 8.296 475
3312.38 8.289 350
3310.42 8.284 1000
3308.72 8.280 803
3017.94 7.552 84
3016.48 7.548 144
3014.89 7.544 113
3012.82 7.539 120
3009.28 7.530 503
3006.35 7.523 224
3003.91 7.517 411
3002.32 7.513 653
3000.61 7.509 469
2997.80 7.502 897
2992.55 7.488 466
2990.48 7.483 970
2985.47 7.471 187
2983.89 7.467 348
2981.81 7.462 232
2738.65 6.853 428
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| 1H NMR |
89.56 MHz |
| C9 H9 N5
|
0.046 g : 0.5 ml DMSO-d6
|
| 2,4-diamino-6-phenyl-1,3,5-triazine
|
|
Assign. Shift(ppm)
A 8.29
B 7.53
C 7.48
D 6.79
|
Hz ppm Int.
747.75 8.350 314
745.94 8.329 362
745.44 8.324 375
742.31 8.289 404
741.31 8.278 317
740.19 8.265 215
738.81 8.250 335
737.88 8.239 406
678.38 7.575 116
677.88 7.570 107
677.50 7.565 110
674.56 7.532 884
672.44 7.509 752
669.50 7.476 433
668.94 7.470 436
667.63 7.455 426
665.63 7.433 103
665.31 7.429 96
663.69 7.411 127
608.25 6.792 1000