CID 216931

37875-02-8

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

C1CCC(C1)CC2CCC(CC2)C(=O)O

InChI

InChI=1S/C13H22O2/c14-13(15)12-7-5-11(6-8-12)9-10-3-1-2-4-10/h10-12H,1-9H2,(H,14,15)

InChIKey

AFOZSDAAEPQXCR-UHFFFAOYSA-N

Compound name

4-(cyclopentylmethyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.16199 Da
Monoisotopic Mass: 4.3
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]+	211.16927	152.3
[M+Na]+	233.15121	154.5
[M-H]-	209.15471	156.0
[M+NH4]+	228.19581	171.5
[M+K]+	249.12515	152.1
[M+H-H2O]+	193.15925	146.1
[M+HCOO]-	255.16019	168.6
[M+CH3COO]-	269.17584	183.4
[M+Na-2H]-	231.13666	151.0
[M]+	210.16144	144.6
[M]-	210.16254	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe