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

1338
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.