CID 97447

1-(4-chlorophenyl)cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C12H13ClO2
SMILES
C1CCC(C1)(C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKey
QJNFJEMGWIQMJT-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

447
Patents

224.06041 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06769 148.7
[M+Na]+ 247.04963 156.3
[M-H]- 223.05313 154.0
[M+NH4]+ 242.09423 170.6
[M+K]+ 263.02357 151.6
[M+H-H2O]+ 207.05767 144.1
[M+HCOO]- 269.05861 165.3
[M+CH3COO]- 283.07426 182.5
[M+Na-2H]- 245.03508 151.6
[M]+ 224.05986 147.4
[M]- 224.06096 147.4
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