CID 97447

80789-69-1

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: 441
Patents: 224.06041 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.06769	147.8
[M+Na]+	247.04963	159.8
[M+NH4]+	242.09423	158.2
[M+K]+	263.02357	152.9
[M-H]-	223.05313	150.7
[M+Na-2H]-	245.03508	155.7
[M]+	224.05986	150.6
[M]-	224.06096	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe