CID 21501531

2-(cyclopentanesulfonyl)acetic acid

Structural Information

Molecular Formula
C7H12O4S
SMILES
C1CCC(C1)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C7H12O4S/c8-7(9)5-12(10,11)6-3-1-2-4-6/h6H,1-5H2,(H,8,9)
InChIKey
GYSJLCXFVYTGOS-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.04562 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.052896 140.9
[M+Na]+ 215.034838 147.4
[M-H]- 191.038344 142.9
[M+NH4]+ 210.079443 161.6
[M+K]+ 231.008778 145.8
[M+H-H2O]+ 175.042880 136.5
[M+HCOO]- 237.043821 156.0
[M+CH3COO]- 251.059471 174.1
[M+Na-2H]- 213.020286 142.0
[M]+ 192.04507142 140.9
[M]- 192.04616858 140.9
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

No patent data available for this compound.