CID 24701072

4-(cyclopentanesulfonyl)benzoic acid

Structural Information

Molecular Formula
C12H14O4S
SMILES
C1CCC(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H14O4S/c13-12(14)9-5-7-11(8-6-9)17(15,16)10-3-1-2-4-10/h5-8,10H,1-4H2,(H,13,14)
InChIKey
HILDSQMINZBXHC-UHFFFAOYSA-N
Compound name
4-cyclopentylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

254.06128 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06856 155.9
[M+Na]+ 277.05050 162.5
[M-H]- 253.05400 161.3
[M+NH4]+ 272.09510 174.1
[M+K]+ 293.02444 159.4
[M+H-H2O]+ 237.05854 150.5
[M+HCOO]- 299.05948 171.1
[M+CH3COO]- 313.07513 186.0
[M+Na-2H]- 275.03595 156.5
[M]+ 254.06073 155.8
[M]- 254.06183 155.8
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