CID 19085957

2-(methylsulfonyl)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

170
Patents

152.01433 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02161 126.4
[M+Na]+ 175.00355 134.3
[M-H]- 151.00705 126.0
[M+NH4]+ 170.04815 147.1
[M+K]+ 190.97749 133.8
[M+H-H2O]+ 135.01159 122.5
[M+HCOO]- 197.01253 141.8
[M+CH3COO]- 211.02818 169.7
[M+Na-2H]- 172.98900 129.1
[M]+ 152.01378 129.0
[M]- 152.01488 129.0
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