CID 24692632

2-(propane-2-sulfonyl)propanoic acid

Structural Information

Molecular Formula
C6H12O4S
SMILES
CC(C)S(=O)(=O)C(C)C(=O)O
InChI
InChI=1S/C6H12O4S/c1-4(2)11(9,10)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
InChIKey
GMNRCTYVFSEYMB-UHFFFAOYSA-N
Compound name
2-propan-2-ylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

180.04562 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.052896 134.8
[M+Na]+ 203.034838 141.6
[M-H]- 179.038344 134.1
[M+NH4]+ 198.079443 154.4
[M+K]+ 219.008778 141.2
[M+H-H2O]+ 163.042880 130.7
[M+HCOO]- 225.043821 148.5
[M+CH3COO]- 239.059471 176.6
[M+Na-2H]- 201.020286 135.6
[M]+ 180.04507142 137.6
[M]- 180.04616858 137.6
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