CID 14918433

18542-43-3

Structural Information

Molecular Formula
C4H6O3S
SMILES
CSCC(=O)C(=O)O
InChI
InChI=1S/C4H6O3S/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKey
ASZYUMDOLKFVGW-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

134.00377 Da
Monoisotopic Mass

0.4
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

No literature data available for this compound.

Patent stripe

patents stripe