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

173
Patents

152.01433 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.021606 126.4
[M+Na]+ 175.003548 134.3
[M-H]- 151.007054 126.0
[M+NH4]+ 170.048153 147.1
[M+K]+ 190.977488 133.8
[M+H-H2O]+ 135.011590 122.5
[M+HCOO]- 197.012531 141.8
[M+CH3COO]- 211.028181 169.7
[M+Na-2H]- 172.988996 129.1
[M]+ 152.01378142 129.0
[M]- 152.01487858 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