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
2
Annotation Hits

1
References

1342
Patents

118.00885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.016126 120.3
[M+Na]+ 140.998068 128.5
[M-H]- 117.001574 121.4
[M+NH4]+ 136.042673 143.4
[M+K]+ 156.972008 128.4
[M+H-H2O]+ 101.006110 116.1
[M+HCOO]- 163.007051 138.1
[M+CH3COO]- 177.022701 167.5
[M+Na-2H]- 138.983516 122.6
[M]+ 118.00830142 123.0
[M]- 118.00939858 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