CID 11971087

Disodium 3-sulfinobutanoate

Structural Information

Molecular Formula
C4H8O4S
SMILES
CC(CC(=O)O)S(=O)O
InChI
InChI=1S/C4H8O4S/c1-3(9(7)8)2-4(5)6/h3H,2H2,1H3,(H,5,6)(H,7,8)
InChIKey
UUFYKSUMFIWPEF-UHFFFAOYSA-N
Compound name
3-sulfinobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

152.01433 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02161 128.3
[M+Na]+ 175.00355 134.8
[M-H]- 151.00705 126.1
[M+NH4]+ 170.04815 148.0
[M+K]+ 190.97749 134.0
[M+H-H2O]+ 135.01159 123.8
[M+HCOO]- 197.01253 142.3
[M+CH3COO]- 211.02818 168.7
[M+Na-2H]- 172.98900 128.4
[M]+ 152.01378 129.5
[M]- 152.01488 129.5
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

No patent data available for this compound.