苯并三氮唑(95-14-7)質(zhì)譜(MS)
InChI:InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChIKey: QRUDEWIWKLJBPS-UHFFFAOYSA-N
Smiles:N1C2=CC=CC=C2N=N1
-
Mass
MS-IW-1948
benzotriazole
C6H5N3 (Mass of molecular ion: 119)
Source Temperature: 110 °C
Sample Temperature: 100 °C
Direct, 75 eV
18.0 3.5
28.0 2.5
37.0 4.2
38.0 8.3
39.0 7.4
40.0 2.2
41.0 7.2
44.5 1.7
45.5 2.1
50.0 1.8
51.0 2.7
52.0 12.0
61.0 2.4
62.0 4.6
63.0 23.6
64.0 43.4
65.0 11.3
76.0 1.0
90.0 3.1
91.0 71.8
92.0 5.2
119.0 100.0
120.0 7.9
parameter in acetone
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C6 H5 N3
|
5 mol% in acetone
|
| benzotriazole
|
 |
Parameter ppm Hz
D(A) 7.946
D(B) 7.468
J(A,A') 0.86
J(A,B) 8.25
J(A,B') 1.05
J(A',B) 1.05
J(A',B') 8.25
J(B,B') 7.02
D(C) 14.9
RONDEAU,R.E. ET AL. J.MOL.SPECTROSC. 26, 139 (1968)
|
Hz ppm Int.
4469.97 14.900 1000
2393.22 7.977 36
2391.71 7.972 50
2388.61 7.962 477
2385.45 7.951 403
2382.43 7.941 376
2379.34 7.931 542
2376.18 7.921 61
2374.73 7.916 46
2249.51 7.498 46
2248.14 7.494 61
2244.98 7.483 542
2241.82 7.473 376
2238.79 7.463 403
2235.70 7.452 477
2232.54 7.442 50
2231.03 7.437 36
-
| 1H NMR |
89.56 MHz |
| C6 H5 N3
|
0.057 g : 0.5 ml CDCl3
|
| benzotriazole
|
|
Assign. Shift(ppm)
A 16.
B 7.946
C 7.393
|
Hz ppm Int.
720.11 8.041 100
717.15 8.008 709
714.07 7.974 648
710.55 7.934 605
707.69 7.902 1000
704.50 7.867 181
703.19 7.852 141
670.87 7.491 112
669.55 7.476 151
666.36 7.441 991
664.82 7.424 176
663.28 7.406 600
660.10 7.371 676
657.02 7.337 754
654.05 7.303 120
652.40 7.285 93