CID 3041568

Benzenebutanoic acid, 4-cyclohexyl-

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

C1CCC(CC1)C2=CC=C(C=C2)CCCC(=O)O

InChI

InChI=1S/C16H22O2/c17-16(18)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h9-12,14H,1-8H2,(H,17,18)

InChIKey

ZSAFGAFKVCMCIQ-UHFFFAOYSA-N

Compound name

4-(4-cyclohexylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 246.16199 Da
Monoisotopic Mass: 4.6
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]+	247.169266	159.3
[M+Na]+	269.151208	162.4
[M-H]-	245.154714	163.2
[M+NH4]+	264.195813	175.3
[M+K]+	285.125148	158.7
[M+H-H2O]+	229.159250	152.0
[M+HCOO]-	291.160191	176.8
[M+CH3COO]-	305.175841	191.7
[M+Na-2H]-	267.136656	160.9
[M]+	246.16144142	154.8
[M]-	246.16253858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe