6-苯基-2-硫尿嘧啶(36822-11-4)質(zhì)譜(MS)
分子式:C10H8N2OS
分子量: 204.25
InChI:InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
InChIKey: XEKNACRTWJHOCE-UHFFFAOYSA-N
Smiles:C1(=S)NC(C2=CC=CC=C2)=CC(=O)N1
-
Mass
MS-NW-7196
6-phenyl-2-thiouracil
C10H8N2OS (Mass of molecular ion: 204)
Source Temperature: 150 °C
Sample Temperature: 170 °C
Direct, 75 eV
17.0 1.4
18.0 6.2
27.0 1.7
28.0 2.1
32.0 1.0
37.0 1.3
38.0 2.2
39.0 6.8
40.0 3.3
41.0 1.0
42.0 2.8
43.0 1.4
45.0 1.4
50.0 8.5
51.0 15.4
52.0 4.2
58.5 1.1
59.0 2.9
60.0 2.3
61.0 1.3
62.0 3.2
63.0 7.9
64.0 1.8
65.0 1.7
68.0 11.3
69.0 5.5
73.0 1.3
74.0 4.2
75.0 4.9
76.0 7.1
77.0 23.5
78.0 4.6
87.0 1.0
88.0 5.7
89.0 12.5
90.0 6.2
91.0 1.8
101.0 1.4
102.0 6.9
103.0 11.4
104.0 57.2
105.0 7.2
116.0 10.7
117.0 13.4
118.0 2.0
121.0 2.0
128.0 1.2
129.0 3.2
134.0 15.7
135.0 1.8
136.0 1.1
144.0 2.1
145.0 14.7
146.0 16.2
147.0 1.8
148.0 1.4
149.0 2.8
171.0 4.1
175.0 1.6
176.0 26.6
177.0 3.5
178.0 1.6
203.0 10.5
204.0 100.0
205.0 13.2
206.0 5.4
400 MHz in DMSO-d6
90 MHz in DMSO-d6
-
| 1H NMR |
399.65 MHz |
| C10 H8 N2 O S
|
0.040 g : 0.5 ml DMSO-d6
|
| 6-phenyl-2-thiouracil
|
 |
Assign. Shift(ppm)
A *1 12.56
B *1 12.49
C 7.711
D 7.554
E 7.504
F 6.096
90MHZ : HSP-04-952
|
Hz ppm Int.
5019.31 12.560 299
4993.48 12.495 125
3086.36 7.723 775
3079.40 7.706 945
3077.93 7.702 744
3069.69 7.681 34
3029.02 7.580 129
3027.93 7.577 101
3024.63 7.569 110
3021.70 7.561 474
3019.50 7.556 187
3015.84 7.547 320
3014.55 7.543 462
3013.27 7.540 290
3010.52 7.533 99
3005.76 7.521 775
2998.07 7.502 904
2992.76 7.489 207
2991.11 7.485 344
2989.83 7.482 240
2983.60 7.466 32
2436.48 6.097 1000
-
| 1H NMR |
89.56 MHz |
| C10 H8 N2 O S
|
0.036 g : 0.5 ml DMSO-d6
|
| 6-phenyl-2-thiouracil
|
|
Assign. Shift(ppm)
A 12.48
B 7.70
C 7.59 to 7.380
D 6.084
|
Hz ppm Int.
1117.93 12.483 276
696.33 7.776 228
694.27 7.753 306
690.52 7.711 351
689.66 7.701 379
686.50 7.666 594
684.36 7.642 242
682.40 7.620 134
681.29 7.608 152
679.83 7.591 241
678.55 7.577 347
675.73 7.546 1000
674.02 7.526 868
670.61 7.488 445
668.55 7.465 421
666.08 7.438 144
665.73 7.434 147
664.28 7.418 147
662.66 7.400 81
662.23 7.395 79
661.63 7.388 81
661.29 7.384 74
660.18 7.372 71
659.75 7.367 74
545.00 6.086 615