CID 12161284

4-oxo-4-sulfanylbutanoate

Structural Information

Molecular Formula
C4H6O3S
SMILES
C(CC(=O)S)C(=O)O
InChI
InChI=1S/C4H6O3S/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChIKey
QPHPUQJVKQXISS-UHFFFAOYSA-N
Compound name
4-oxo-4-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

523
Patents

134.00377 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.01105 124.1
[M+Na]+ 156.99299 131.5
[M-H]- 132.99649 123.5
[M+NH4]+ 152.03759 145.5
[M+K]+ 172.96693 130.8
[M+H-H2O]+ 117.00103 119.7
[M+HCOO]- 179.00197 140.5
[M+CH3COO]- 193.01762 168.2
[M+Na-2H]- 154.97844 125.9
[M]+ 134.00322 126.4
[M]- 134.00432 126.4
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