CID 3015495

Schembl3759131

Structural Information

Molecular Formula
C4H6O4S
SMILES
C(CC(=O)OS)C(=O)O
InChI
InChI=1S/C4H6O4S/c5-3(6)1-2-4(7)8-9/h9H,1-2H2,(H,5,6)
InChIKey
CBNSMJUDRBZOMW-UHFFFAOYSA-N
Compound name
4-oxo-4-sulfanyloxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

149.99867 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.005946 127.3
[M+Na]+ 172.987888 134.7
[M-H]- 148.991394 126.7
[M+NH4]+ 168.032493 148.1
[M+K]+ 188.961828 134.4
[M+H-H2O]+ 132.995930 122.7
[M+HCOO]- 194.996871 144.0
[M+CH3COO]- 209.012521 169.5
[M+Na-2H]- 170.973336 129.2
[M]+ 149.99812142 131.0
[M]- 149.99921858 131.0
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

patents stripe