CID 2828757

91837-31-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

152.01433 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02161 130.0
[M+Na]+ 175.00355 137.2
[M+NH4]+ 170.04815 136.0
[M+K]+ 190.97749 133.7
[M-H]- 151.00705 126.5
[M+Na-2H]- 172.98900 130.2
[M]+ 152.01378 130.0
[M]- 152.01488 130.0
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

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