CID 763196

505071-95-4

Structural Information

Molecular Formula
C12H13ClO4S
SMILES
C1CCC(C1)(C(=O)O)S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H13ClO4S/c13-9-3-5-10(6-4-9)18(16,17)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKey
UVFIGUUIPQNZBK-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

288.0223 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.02958 161.3
[M+Na]+ 311.01152 169.5
[M-H]- 287.01502 167.1
[M+NH4]+ 306.05612 181.1
[M+K]+ 326.98546 165.0
[M+H-H2O]+ 271.01956 157.8
[M+HCOO]- 333.02050 172.1
[M+CH3COO]- 347.03615 189.2
[M+Na-2H]- 308.99697 163.3
[M]+ 288.02175 163.7
[M]- 288.02285 163.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe