二苯硫醚(139-66-2)質(zhì)譜(MS)
InChI:InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChIKey: LTYMSROWYAPPGB-UHFFFAOYSA-N
Smiles:S(C1=CC=CC=C1)C1=CC=CC=C1
-
Mass
MS-IW-5634
diphenyl sulfide
C12H10S (Mass of molecular ion: 186)
Source Temperature: 220 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
39.0 3.0
45.0 1.2
50.0 2.5
51.0 11.4
63.0 1.4
65.0 5.4
66.0 1.3
69.0 3.3
74.0 1.0
75.0 1.0
76.0 1.2
77.0 9.6
79.0 2.1
80.0 1.6
82.0 1.0
84.0 1.0
92.0 7.6
92.5 1.5
93.0 3.1
102.0 1.4
108.0 1.6
109.0 4.2
110.0 1.3
115.0 2.3
139.0 1.9
141.0 2.5
142.0 1.4
151.0 1.2
152.0 7.2
153.0 4.2
154.0 2.7
171.0 4.3
183.0 1.6
184.0 25.8
185.0 66.0
186.0 100.0
187.0 16.2
188.0 5.2
90 MHz in CDCl3
parameter neat
-
| 1H NMR |
89.56 MHz |
| C12 H10 S
|
10.7 mol% in CDCl3
|
| diphenyl sulfide
|
 |
Assign. Shift(ppm)
A 7.08 to 7.44
|
Hz ppm Int.
662.63 7.399 52
662.00 7.392 72
660.19 7.372 118
658.44 7.352 170
657.50 7.342 222
656.69 7.333 213
656.13 7.327 221
655.44 7.319 137
654.88 7.313 176
653.81 7.301 338
653.31 7.295 476
653.00 7.292 394
652.44 7.285 359
651.69 7.277 1000
651.25 7.272 900
650.31 7.262 523
648.88 7.246 893
648.13 7.237 764
646.88 7.223 504
646.19 7.216 188
645.25 7.205 248
644.56 7.197 366
643.31 7.184 415
642.69 7.177 177
641.88 7.168 69
640.69 7.154 356
639.69 7.143 96
638.56 7.130 63
-
| 1H NMR |
300 MHz |
| C12 H10 S
|
neat
|
| diphenyl sulfide
|
|
Parameter ppm Hz
D(A) 7.204
D(B) 7.056
D(C) 7.004
J(A,A') 2.01
J(A,B) 7.84
J(A,B') 0.56
J(A,C) 1.22
J(A',B) 0.56
J(A',B') 7.84
J(A',C) 1.22
J(B,B') 1.50
J(B,C) 7.44
J(B',C) 7.44
HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)
|
Hz ppm Int.
2166.41 7.221 540
2164.79 7.216 727
2162.66 7.209 251
2159.81 7.199 461
2158.13 7.194 908
2156.78 7.189 883
2154.17 7.181 112
2148.90 7.163 11
2126.09 7.087 250
2123.94 7.080 315
2122.20 7.074 169
2120.07 7.067 161
2118.17 7.061 656
2117.42 7.058 1000
2115.90 7.053 396
2115.16 7.051 268
2111.61 7.039 388
2110.11 7.034 688
2108.10 7.027 380
2106.47 7.022 632
2104.92 7.016 327
2102.45 7.008 167
2099.49 6.998 358
2095.98 6.987 70
2093.81 6.979 72
2092.39 6.975 110
2091.01 6.970 54