2-氨基甲苯-5-磺酸(98-33-9)核磁图(1HNMR)
InChI:InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
InChIKey: WQTCZINVPXJNEL-UHFFFAOYSA-N
Smiles:C1(S(O)(=O)=O)=CC=C(N)C(C)=C1
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Mass
MS-NW-0211
3-methylsulfanilic acid
C7H9NO3S (Mass of molecular ion: 187)
Source Temperature: 200 °C
Sample Temperature: 0 °C
Direct, 75 eV
17.0 1.5
18.0 6.9
27.0 2.9
28.0 4.9
30.0 1.7
36.0 1.0
38.0 2.0
39.0 7.6
40.0 1.1
41.0 3.3
42.0 2.5
44.0 1.0
48.0 2.9
50.0 4.0
51.0 9.0
52.0 6.9
53.0 5.8
54.0 4.1
55.0 1.2
62.0 1.8
63.0 4.8
64.0 5.4
65.0 3.8
66.0 3.0
67.0 2.5
74.0 1.4
75.0 1.4
76.0 1.9
77.0 28.0
78.0 9.7
79.0 18.5
80.0 3.6
89.0 2.8
90.0 1.9
91.0 2.4
92.0 1.1
93.0 3.7
94.0 10.8
95.0 1.1
104.0 11.8
105.0 6.3
106.0 68.1
107.0 26.4
108.0 2.3
122.0 41.6
123.0 5.9
137.0 1.6
154.0 2.0
170.0 3.3
186.0 11.0
187.0 100.0
188.0 10.0
189.0 5.6
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C7 H9 N O3 S
|
0.039 g : 0.5 ml DMSO-d6
|
| 3-methylsulfanilic acid
|
 |
Assign. Shift(ppm)
A 8.92
B 7.50
C 7.48
D 7.27
E 2.282
|
Hz ppm Int.
799.75 8.930 160
671.13 7.494 288
670.69 7.489 290
667.75 7.456 240
653.94 7.302 252
650.94 7.269 65
650.81 7.267 65
650.50 7.264 64
649.75 7.255 65
649.00 7.247 55
645.50 7.208 129
645.38 7.207 129
204.44 2.283 1000
198.88 2.221 93
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| 1H NMR |
399.65 MHz |
| C7 H9 N O3 S
|
0.035 g : 0.5 ml DMSO-d6
|
| 3-methylsulfanilic acid
|
|
Assign. Shift(ppm)
A 7.493
B 7.48
C 7.262
D 2.280
|
Hz ppm Int.
2994.87 7.494 470
2987.18 7.475 149
2986.69 7.474 152
2985.23 7.470 120
2906.01 7.272 200
2898.07 7.252 170
911.13 2.280 1000