CID 3062287

Dtxsid401001326

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

C1CCC(CC1)C2CCC(CC2)C(=O)O

InChI

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

InChIKey

CPKFMLAOYBETEI-UHFFFAOYSA-N

Compound name

4-cyclohexylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
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]+	211.169266	151.0
[M+Na]+	233.151208	152.3
[M-H]-	209.154714	154.3
[M+NH4]+	228.195813	168.2
[M+K]+	249.125148	150.0
[M+H-H2O]+	193.159250	144.4
[M+HCOO]-	255.160191	165.1
[M+CH3COO]-	269.175841	183.9
[M+Na-2H]-	231.136656	151.1
[M]+	210.16144142	141.2
[M]-	210.16253858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe