CID 120308

3-(methylsulfonyl)propanoic acid

Structural Information

Molecular Formula
C4H8O4S
SMILES
CS(=O)(=O)CCC(=O)O
InChI
InChI=1S/C4H8O4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey
ODUCCTTZGHSNKX-UHFFFAOYSA-N
Compound name
3-methylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

429
Patents

152.01433 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02161 126.9
[M+Na]+ 175.00355 135.1
[M-H]- 151.00705 126.4
[M+NH4]+ 170.04815 147.7
[M+K]+ 190.97749 134.1
[M+H-H2O]+ 135.01159 122.9
[M+HCOO]- 197.01253 143.3
[M+CH3COO]- 211.02818 168.8
[M+Na-2H]- 172.98900 130.7
[M]+ 152.01378 130.1
[M]- 152.01488 130.1
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