硫代二丙酸(111-17-1)質(zhì)譜(MS)
InChI:InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKey: ODJQKYXPKWQWNK-UHFFFAOYSA-N
Smiles:S(CCC(O)=O)CCC(O)=O
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Mass
MS-IW-3890
3,3'-thiodipropionic acid
C6H10O4S (Mass of molecular ion: 178)
Source Temperature: 170 °C
Sample Temperature: 160 °C
Direct, 75 eV
17.0 1.1
18.0 5.2
26.0 5.5
27.0 40.7
28.0 26.3
29.0 16.3
30.0 2.1
31.0 4.8
33.0 1.2
34.0 2.5
35.0 10.9
41.0 1.1
42.0 5.0
43.0 17.5
44.0 7.1
45.0 66.1
46.0 12.9
47.0 21.6
48.0 1.1
49.0 1.1
53.0 1.4
54.0 1.1
55.0 28.1
56.0 9.0
57.0 2.9
58.0 13.6
59.0 29.5
60.0 35.6
61.0 35.8
62.0 2.9
63.0 11.8
71.0 5.0
72.0 5.8
73.0 39.6
74.0 24.0
75.0 2.9
76.0 1.6
77.0 17.8
85.0 1.4
86.0 5.8
87.0 94.5
88.0 18.8
89.0 74.0
90.0 4.2
91.0 6.3
100.0 1.6
101.0 2.2
103.0 1.1
104.0 23.9
105.0 47.4
106.0 10.4
107.0 2.6
114.0 75.3
115.0 5.9
116.0 3.8
118.0 1.2
119.0 14.7
120.0 1.0
132.0 82.1
133.0 7.7
134.0 4.5
142.0 7.0
143.0 2.1
160.0 1.4
178.0 100.0
179.0 7.7
180.0 5.6
400 MHz in DMSO-d6
90 MHz in D2O
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| 1H NMR |
399.65 MHz |
| C6 H10 O4 S
|
0.036 g : 0.5 ml DMSO-d6
|
| 3,3'-thiodipropionic acid
|
 |
Assign. Shift(ppm)
A 12.
B 2.683
C 2.502
|
Hz ppm Int.
1080.13 2.703 427
1072.99 2.685 1000
1065.85 2.667 616
1005.22 2.516 978
1001.37 2.506 350
998.44 2.499 998
991.11 2.480 420
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| 1H NMR |
89.56 MHz |
| C6 H10 O4 S
|
0.040 g : 0.5 ml D2O
|
| 3,3'-thiodipropionic acid
|
|
Assign. Shift(ppm)
B 2.81
C 2.71
THE SOLVENT SIGNAL REMOVED.
|
Hz ppm Int.
259.56 2.899 174
253.13 2.827 558
248.75 2.778 776
245.25 2.739 953
241.38 2.696 1000
235.13 2.626 238