5,5'-二硫雙(2-硝基苯甲酸)(69-78-3)Raman光譜
分子式:C14H8N2O8S2
分子量: 396.35
InChI:InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKey: KIUMMUBSPKGMOY-UHFFFAOYSA-N
Smiles:S(C1C=CC([N+]([O-])=O)=C(C=1)C(O)=O)SC1C=CC([N+]([O-])=O)=C(C=1)C(O)=O
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Mass
MS-NW-7214
5,5'-dithiobis(2-nitrobenzoic acid)
C14H8N2O8S2 (Mass of molecular ion: 396)
Source Temperature: 190 °C
Sample Temperature: 190 °C
Direct, 75 eV
17.0 2.8
18.0 12.7
28.0 4.0
30.0 43.0
37.0 1.0
38.0 2.2
39.0 5.9
44.0 28.6
45.0 11.7
46.0 1.2
50.0 4.0
51.0 3.8
52.0 2.4
53.0 4.0
55.0 1.7
57.0 3.0
58.0 3.9
61.0 1.6
62.0 5.8
63.0 31.7
64.0 6.1
65.0 5.8
69.0 15.1
70.0 9.8
71.0 5.3
74.0 3.2
75.0 4.6
76.0 1.7
77.0 1.2
79.0 1.9
81.0 2.8
82.0 6.1
83.0 1.7
84.0 1.5
85.0 3.0
91.0 1.0
92.0 4.1
93.0 1.4
94.0 1.1
95.0 13.2
96.0 19.6
97.0 6.0
98.0 3.0
106.0 2.9
107.0 4.4
108.0 10.2
109.0 6.9
110.0 1.4
111.0 1.8
120.0 1.7
122.0 1.7
123.0 9.6
124.0 26.0
125.0 10.2
126.0 2.4
127.0 1.4
135.0 1.0
138.0 3.5
139.0 4.6
140.0 2.9
141.0 1.7
150.0 4.6
151.0 24.5
152.0 29.3
153.0 6.1
154.0 3.0
155.0 11.4
156.0 1.5
158.0 1.2
168.0 7.5
169.0 5.2
170.0 1.6
171.0 2.1
182.0 8.1
183.0 1.6
184.0 1.7
198.0 1.3
199.0 10.8
200.0 1.5
201.0 1.4
202.0 1.3
214.0 1.5
230.0 1.6
232.0 1.3
248.0 1.4
258.0 5.9
259.0 1.2
276.0 2.3
308.0 5.7
309.0 1.0
352.0 21.4
353.0 3.9
354.0 2.6
364.0 1.2
366.0 2.9
380.0 1.1
396.0 100.0
397.0 18.4
398.0 12.5
399.0 2.1
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C14 H8 N2 O8 S2
|
0.039 g : 0.5 ml DMSO-d6
|
| 5,5'-dithiobis(2-nitrobenzoic acid)
|
 |
Assign. Shift(ppm)
A 8.071
B 7.991
C 7.913
|
Hz ppm Int.
3230.47 8.084 757
3221.80 8.062 976
3217.41 8.051 24
3194.95 7.995 910
3192.75 7.989 1000
3188.23 7.978 31
3167.24 7.926 609
3165.04 7.920 514
3158.69 7.904 474
3156.37 7.898 427
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| 1H NMR |
89.56 MHz |
| C14 H8 N2 O8 S2
|
0.042 g : 0.5 ml DMSO-d6
|
| 5,5'-dithiobis(2-nitrobenzoic acid)
|
|
Assign. Shift(ppm)
A 12.
B 8.060
C 7.99
D 7.919
J(B,C)=0.6HZ
J(B,D)=8.3HZ
J(C,D)=2.2HZ
|
Hz ppm Int.
728.13 8.131 263
727.54 8.124 254
724.80 8.093 43
719.24 8.031 808
716.31 7.999 623
714.84 7.982 1000
712.50 7.956 894
710.35 7.932 412
704.20 7.863 284
702.05 7.839 216
700.49 7.822 66
699.12 7.807 47
696.78 7.781 34
696.39 7.776 33
695.61 7.767 30
694.63 7.757 27
694.24 7.752 27
692.77 7.736 26
692.09 7.728 27
690.53 7.711 26