CID 76708

Acetic thioanhydride

Structural Information

Molecular Formula
C4H6O2S
SMILES
CC(=O)SC(=O)C
InChI
InChI=1S/C4H6O2S/c1-3(5)7-4(2)6/h1-2H3
InChIKey
DPCQJLQPDJPRCM-UHFFFAOYSA-N
Compound name
S-acetyl ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1304
Patents

118.00885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.01613 120.3
[M+Na]+ 140.99807 128.5
[M-H]- 117.00157 121.4
[M+NH4]+ 136.04267 143.4
[M+K]+ 156.97201 128.4
[M+H-H2O]+ 101.00611 116.1
[M+HCOO]- 163.00705 138.1
[M+CH3COO]- 177.02270 167.5
[M+Na-2H]- 138.98352 122.6
[M]+ 118.00830 123.0
[M]- 118.00940 123.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe