CID 14485

1190-93-8

Structural Information

Molecular Formula
C4H6O3S
SMILES
CC(=O)SCC(=O)O
InChI
InChI=1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
InChIKey
QSBWDKUBOZHGOU-UHFFFAOYSA-N
Compound name
2-acetylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1361
Patents

134.00377 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.01105 124.3
[M+Na]+ 156.99299 131.8
[M-H]- 132.99649 123.8
[M+NH4]+ 152.03759 145.8
[M+K]+ 172.96693 131.1
[M+H-H2O]+ 117.00103 120.0
[M+HCOO]- 179.00197 140.7
[M+CH3COO]- 193.01762 167.5
[M+Na-2H]- 154.97844 126.0
[M]+ 134.00322 126.5
[M]- 134.00432 126.5
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