4-甲砜基苯甲酸(4052-30-6)红外图谱(IR2)
InChI:InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: AJBWNNKDUMXZLM-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=C(S(C)(=O)=O)C=C1
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Mass
MS2014-05039CW
p-mesylbenzoic acid
C8H8O4S (Mass of molecular ion: 200)
Source Temperature: 250 °C
Sample Temperature: 25 °C
Direct, 70 eV
15.0 2.0
27.0 1.0
38.0 1.2
39.0 7.6
45.0 2.6
50.0 13.5
51.0 9.0
53.0 2.4
62.0 1.1
63.0 4.1
64.0 1.9
65.0 51.2
66.0 3.0
69.0 1.2
73.0 1.0
74.0 7.7
75.0 11.4
76.0 13.1
77.0 2.6
79.0 1.9
81.0 5.6
91.0 1.0
92.0 1.5
93.0 8.9
103.0 5.0
104.0 4.5
107.0 1.1
109.0 4.5
120.0 3.1
121.0 94.6
122.0 7.3
137.0 6.7
138.0 100.0
139.0 7.7
140.0 1.0
169.0 2.9
183.0 2.2
185.0 43.7
186.0 3.8
187.0 2.4
200.0 40.6
201.0 4.1
202.0 2.3
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR |
399.65 MHz |
C8 H8 O4 S
|
0.040 g : 0.5 ml DMSO-d6
|
p-mesylbenzoic acid
|
|
Assign. Shift(ppm)
A 14.
B *1 8.195
C *1 8.084
D 3.306
|
Hz ppm Int.
3281.76 8.212 37
3280.05 8.208 213
3278.13 8.203 90
3273.43 8.191 93
3271.50 8.186 311
3269.79 8.182 74
3236.25 8.098 58
3234.54 8.094 312
3232.61 8.089 106
3227.70 8.077 75
3225.99 8.073 213
3224.28 8.068 46
1321.64 3.307 1000
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1H NMR |
89.56 MHz |
C8 H8 O4 S
|
0.037 g : 0.5 ml DMSO-d6
|
p-mesylbenzoic acid
|
|
Assign. Shift(ppm)
A 13.
B *1 8.16
C *1 8.09
D 3.289
|
Hz ppm Int.
738.91 8.251 86
738.03 8.241 51
736.60 8.225 34
732.54 8.180 49
730.23 8.154 365
725.83 8.105 355
723.96 8.084 43
723.30 8.077 53
719.12 8.030 32
717.81 8.015 61
716.93 8.006 79
294.60 3.290 1000