1-苯甲酰-2-硫脲(614-23-3)紅外圖譜(IR1)
InChI:InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
InChIKey: DQMWMUMCNOJLSI-UHFFFAOYSA-N
Smiles:C(NC(N)=S)(=O)C1=CC=CC=C1
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Mass
MS-NW-0201
benzoylthiourea
C8H8N2OS (Mass of molecular ion: 180)
Source Temperature: 180 °C
Sample Temperature: 0 °C
Direct, 75 eV
18.0 1.1
27.0 1.7
28.0 1.9
32.0 1.0
38.0 1.3
39.0 2.5
43.0 7.4
44.0 1.0
50.0 9.8
51.0 25.5
52.0 2.3
59.0 1.9
60.0 3.8
65.0 1.1
74.0 3.5
75.0 2.8
76.0 4.3
77.0 76.4
78.0 6.4
81.0 1.1
90.0 1.1
104.0 2.2
105.0 100.0
106.0 8.1
109.0 1.7
110.0 11.4
111.0 1.0
152.0 1.3
180.0 54.4
181.0 6.0
182.0 3.1
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C8 H8 N2 O S
|
0.040 g : 0.5 ml DMSO-d6
|
| benzoylthiourea
|
 |
Assign. Shift(ppm)
A 11.20
B *1 9.87
C *1 9.54
D 7.94
E 7.60
F 7.52
|
Hz ppm Int.
1002.76 11.197 254
884.33 9.875 128
855.18 9.549 112
719.31 8.032 34
716.53 8.001 399
714.99 7.984 492
713.31 7.965 210
712.65 7.958 186
710.96 7.939 177
709.20 7.919 550
706.86 7.893 673
694.63 7.757 32
692.94 7.738 74
691.26 7.719 67
686.06 7.661 217
685.11 7.650 241
682.32 7.619 171
681.15 7.606 406
679.10 7.583 1000
677.12 7.561 454
674.49 7.532 208
672.66 7.511 270
671.19 7.495 513
669.58 7.477 121
668.85 7.469 90
666.87 7.447 86
665.26 7.429 153
664.23 7.417 80
662.40 7.397 104
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| 1H NMR |
399.65 MHz |
| C8 H8 N2 O S
|
0.041 g : 0.5 ml DMSO-d6
|
| benzoylthiourea
|
|
Assign. Shift(ppm)
A 11.3
B *1 9.90
C *1 9.61
D 7.942
E 7.639
F 7.520
|
Hz ppm Int.
4506.63 11.277 439
3955.30 9.897 216
3841.55 9.613 196
3181.42 7.961 134
3179.40 7.956 712
3178.31 7.953 886
3173.18 7.940 273
3171.16 7.935 1000
3169.88 7.932 842
3062.73 7.664 120
3061.63 7.661 221
3060.35 7.658 147
3055.95 7.647 166
3054.12 7.642 543
3052.47 7.638 209
3047.89 7.627 227
3046.79 7.624 392
3045.51 7.621 228
3013.64 7.541 153
3011.99 7.537 698
3010.34 7.533 326
3008.14 7.527 86
3003.93 7.517 980
2998.25 7.503 192
2996.60 7.499 461