CID 14938070

134937-34-1

Structural Information

Molecular Formula
C12H14O4S
SMILES
C1CCC(C1)(C(=O)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H14O4S/c13-11(14)12(8-4-5-9-12)17(15,16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
InChIKey
MSNDNUCIDZJDMT-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

254.06128 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06856 156.6
[M+Na]+ 277.05050 163.3
[M-H]- 253.05400 161.9
[M+NH4]+ 272.09510 176.6
[M+K]+ 293.02444 160.5
[M+H-H2O]+ 237.05854 151.9
[M+HCOO]- 299.05948 171.9
[M+CH3COO]- 313.07513 184.3
[M+Na-2H]- 275.03595 159.4
[M]+ 254.06073 156.5
[M]- 254.06183 156.5
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