仲丁基硫醚(626-26-6)質(zhì)譜(MS)
InChI:InChI=1S/C8H18S/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKey: IEBAOPMEYUWQPD-UHFFFAOYSA-N
Smiles:CC(SC(C)CC)CC
-
Mass
MS-NW-5841
di-sec-butyl sulfide
C8H18S (Mass of molecular ion: 146)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
27.0 10.7
28.0 1.5
29.0 29.9
35.0 1.4
39.0 7.3
41.0 33.6
42.0 1.6
45.0 3.4
47.0 4.4
53.0 1.8
55.0 12.0
56.0 23.6
57.0 62.2
58.0 3.0
59.0 5.2
60.0 8.4
61.0 100.0
62.0 3.5
63.0 4.6
75.0 12.9
88.0 1.0
89.0 4.7
90.0 4.1
91.0 4.9
117.0 55.4
118.0 4.8
119.0 2.9
131.0 3.6
146.0 32.8
147.0 3.1
148.0 1.9
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C8 H18 S
|
0.05 ml : 0.5 ml CDCl3
|
| di-sec-butyl sulfide
|
 |
Assign. Shift(ppm)
A 2.737
A 2.732
B *1 1.59
C *1 1.50
D 1.253
D 1.250
E 0.981
E 0.976
mixture of diastereomers
|
Hz ppm Int.
1103.88 2.763 85
1102.17 2.758 87
1097.05 2.746 145
1095.46 2.742 154
1091.06 2.731 141
1090.33 2.729 126
1089.11 2.726 160
1084.23 2.713 91
1082.40 2.709 95
649.66 1.626 74
648.19 1.622 67
646.61 1.618 86
645.39 1.615 62
641.85 1.607 116
640.38 1.603 64
639.04 1.599 137
635.86 1.592 102
634.40 1.588 113
632.81 1.584 108
631.59 1.581 118
628.42 1.573 98
625.37 1.565 101
614.99 1.539 102
609.13 1.525 117
608.03 1.522 149
602.17 1.507 162
601.81 1.506 159
600.71 1.504 138
594.85 1.489 148
593.75 1.486 98
588.38 1.473 91
588.01 1.472 92
586.91 1.469 71
581.05 1.454 65
504.27 1.262 1000
502.81 1.259 919
500.37 1.253 88
497.44 1.245 949
496.09 1.242 919
399.29 1.000 513
397.34 0.995 489
391.85 0.981 864
390.01 0.976 832
384.40 0.962 440
382.57 0.958 440
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| 1H NMR |
89.56 MHz |
| C8 H18 S
|
0.04 ml : 0.5 ml CDCl3
|
| di-sec-butyl sulfide
|
|
Assign. Shift(ppm)
A 2.727
B 1.55
C 1.253
D 0.98
J(A,C)=6.8HZ.
|
Hz ppm Int.
255.00 2.848 58
248.38 2.774 110
241.88 2.701 117
235.56 2.631 74
155.56 1.737 38
149.00 1.664 46
147.38 1.646 107
144.94 1.619 94
144.06 1.609 71
143.44 1.602 41
141.50 1.580 109
139.63 1.560 144
138.00 1.541 142
137.13 1.532 119
135.94 1.518 46
133.50 1.491 96
132.50 1.480 103
131.63 1.470 96
131.19 1.465 105
130.31 1.456 82
126.63 1.414 57
125.00 1.396 47
124.13 1.386 46
117.44 1.312 32
115.56 1.291 1000
110.81 1.238 32
108.75 1.215 944
94.13 1.052 341
87.19 0.974 553
79.81 0.892 178
78.69 0.879 94