2-甲基-2-丁硫醇(1679-09-0)質(zhì)譜(MS)
InChI:InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3
InChIKey: IQIBYAHJXQVQGB-UHFFFAOYSA-N
Smiles:CC(C)(S)CC
-
Mass
MS-NW-3980
2-methyl-2-butanethiol
C5H12S (Mass of molecular ion: 104)
Source Temperature: 280 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
15.0 1.2
26.0 1.2
27.0 14.5
28.0 1.7
29.0 19.8
34.0 1.0
35.0 1.0
38.0 1.3
39.0 14.2
40.0 1.8
41.0 42.8
42.0 7.2
43.0 100.0
44.0 3.6
45.0 3.5
47.0 8.5
51.0 1.2
53.0 4.1
55.0 37.8
56.0 3.5
57.0 5.1
58.0 1.6
59.0 6.4
60.0 2.1
61.0 9.2
69.0 3.7
70.0 6.7
71.0 68.0
72.0 3.8
74.0 2.5
75.0 28.4
76.0 1.4
77.0 1.5
85.0 1.9
89.0 2.9
90.0 2.0
104.0 27.1
105.0 1.8
106.0 1.3
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C5 H12 S
|
0.05 ml : 0.5 ml CDCl3
|
| 2-methyl-2-butanethiol
|
 |
Assign. Shift(ppm)
A 1.63
B 1.610
C 1.358
D 0.990
|
Hz ppm Int.
654.91 1.639 99
651.25 1.630 211
647.46 1.621 248
640.01 1.602 258
632.57 1.583 101
543.09 1.359 1000
542.48 1.358 897
402.95 1.009 299
400.39 1.002 32
399.17 0.999 36
396.97 0.994 107
395.63 0.990 501
393.19 0.984 48
391.85 0.981 41
389.53 0.975 50
388.06 0.971 257
384.64 0.963 22
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| 1H NMR |
89.56 MHz |
| C5 H12 S
|
0.04 ml : 0.5 ml CDCl3
|
| 2-methyl-2-butanethiol
|
|
Assign. Shift(ppm)
A 1.63
B 1.59
C 1.358
D 0.99
J(A,C)=0.6HZ.
|
Hz ppm Int.
148.50 1.659 72
148.00 1.653 68
146.13 1.632 86
145.63 1.627 104
145.06 1.620 83
142.50 1.592 44
140.94 1.574 108
134.69 1.504 52
133.50 1.491 55
121.94 1.362 1000
121.38 1.356 888
96.25 1.075 69
95.44 1.066 131
94.75 1.058 86
88.63 0.990 307
87.81 0.981 139
81.75 0.913 57
80.88 0.904 87
79.69 0.890 52