雙酚S(80-09-1)質(zhì)譜(MS)
分子式:C12H10O4S
分子量: 250.27
InChI:InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
InChIKey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N
Smiles:S(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)(=O)=O
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Mass
MS-NW-1165
4,4'-sulfonyldiphenol
C12H10O4S (Mass of molecular ion: 250)
Source Temperature: 220 °C
Sample Temperature: 210 °C
Direct, 75 eV
18.0 3.0
27.0 3.4
28.0 5.8
29.0 1.1
38.0 4.5
39.0 31.4
40.0 1.5
45.0 2.8
50.0 2.4
51.0 3.5
52.0 1.1
53.0 5.8
55.0 4.1
62.0 3.5
63.0 11.5
64.0 5.4
65.0 34.0
66.0 3.8
67.0 1.0
69.0 1.3
74.0 1.1
75.0 1.4
77.0 1.4
81.0 9.8
82.0 1.6
85.0 3.6
92.0 1.6
93.0 31.9
94.0 27.1
95.0 2.1
97.0 2.5
109.0 22.8
110.0 81.6
111.0 5.5
113.0 3.2
115.0 1.2
124.0 1.4
125.0 3.2
126.0 1.3
127.0 1.5
128.0 2.4
129.0 1.0
131.0 1.8
139.0 1.2
141.0 86.7
142.0 51.8
143.0 7.7
144.0 2.7
157.0 8.2
158.0 1.0
185.0 1.8
186.0 4.9
249.0 1.8
250.0 100.0
251.0 14.2
252.0 6.1
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C12 H10 O4 S
|
0.036 g : 0.5 ml DMSO-d6
|
| 4,4'-sulfonyldiphenol
|
 |
Assign. Shift(ppm)
A 10.6
B 7.740
C 6.934
|
Hz ppm Int.
4232.02 10.590 318
3109.74 7.782 23
3109.28 7.781 23
3100.89 7.760 157
3097.99 7.752 939
3090.97 7.735 369
3089.29 7.730 976
2778.17 6.952 168
2775.42 6.945 1000
2773.74 6.941 382
2768.55 6.928 387
2766.72 6.923 941
2763.52 6.915 207
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| 1H NMR |
89.56 MHz |
| C12 H10 O4 S
|
0.051 g : 0.5 ml DMSO-d6
|
| 4,4'-sulfonyldiphenol
|
|
Assign. Shift(ppm)
A 10.56
B 7.739
C 6.935
|
Hz ppm Int.
946.07 10.564 271
701.29 7.831 107
698.44 7.799 786
696.46 7.777 263
694.04 7.750 103
691.63 7.723 309
689.58 7.700 1000
686.72 7.668 156
681.45 7.609 26
628.64 7.020 137
625.78 6.988 979
623.73 6.965 297
621.17 6.936 101
618.97 6.912 277
616.92 6.889 787
614.06 6.857 124
609.81 6.809 31
609.52 6.806 29
609.08 6.801 25
608.79 6.798 25