氧煙酸(2398-81-4)Raman光譜
InChI:InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
InChIKey: FJCFFCXMEXZEIM-UHFFFAOYSA-N
Smiles:C1[N+]([O-])=CC=CC=1C(O)=O
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Mass
MS-NW-7017
nicotinic acid N-oxide
C6H5NO3 (Mass of molecular ion: 139)
Source Temperature: 210 °C
Sample Temperature: 170 °C
Direct, 75 eV
17.0 1.1
18.0 4.8
26.0 2.0
27.0 3.1
28.0 4.2
29.0 2.1
30.0 1.8
37.0 2.9
38.0 9.7
39.0 26.4
40.0 4.1
41.0 3.1
42.0 1.9
44.0 2.6
45.0 5.5
49.0 2.3
50.0 8.7
51.0 12.7
52.0 5.1
53.0 9.5
54.0 3.0
55.0 4.7
56.0 1.2
61.0 3.0
62.0 4.2
63.0 11.1
64.0 3.6
65.0 6.1
66.0 10.8
67.0 3.7
68.0 2.1
75.0 1.2
76.0 1.7
77.0 5.5
78.0 10.8
79.0 1.6
81.0 2.0
82.0 1.4
83.0 1.1
84.0 2.5
92.0 1.3
93.0 5.8
94.0 7.9
95.0 9.5
105.0 10.0
106.0 5.1
120.0 1.2
122.0 3.3
123.0 15.3
124.0 1.2
139.0 100.0
140.0 7.2
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C6 H5 N O3
|
0.039 g : 0.5 ml DMSO-d6
|
| nicotinic acid N-oxide
|
 |
Assign. Shift(ppm)
A 13.8
B 8.498
C 8.424
D 7.777
E 7.546
|
Hz ppm Int.
3398.22 8.503 626
3396.94 8.500 1000
3395.44 8.497 657
3395.01 8.495 612
3390.10 8.483 31
3376.21 8.448 30
3371.51 8.437 444
3370.65 8.435 522
3369.80 8.432 474
3368.73 8.430 429
3365.10 8.421 476
3364.24 8.418 516
3363.39 8.416 503
3362.32 8.414 437
3113.80 7.792 400
3112.31 7.788 542
3111.24 7.785 401
3105.90 7.772 486
3104.40 7.768 667
3103.33 7.766 480
3027.26 7.575 31
3022.77 7.564 477
3016.36 7.548 543
3015.30 7.545 483
3008.46 7.528 405
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| 1H NMR |
89.56 MHz |
| C6 H5 N O3
|
0.041 g : 0.5 ml DMSO-d6
|
| nicotinic acid N-oxide
|
|
Assign. Shift(ppm)
A 8.51
B 8.47
C 7.798
D 7.578
|
Hz ppm Int.
763.66 8.527 828
762.29 8.512 1000
759.22 8.478 268
755.97 8.441 435
754.77 8.428 509
753.06 8.409 321
746.74 8.338 32
746.14 8.332 30
705.21 7.875 199
703.93 7.860 347
702.65 7.846 226
697.27 7.786 452
695.98 7.772 709
694.79 7.758 426
689.58 7.700 45
689.06 7.694 45
684.53 7.644 468
684.11 7.639 465
681.20 7.607 81
677.95 7.570 430
676.76 7.557 308
670.52 7.487 225
670.01 7.482 227