CID 344812

4-phenylcyclohexanecarboxylic acid

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

C1CC(CCC1C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,15)

InChIKey

SYYSTPDYCASVSQ-UHFFFAOYSA-N

Compound name

4-phenylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 409
Patents: 204.11504 Da
Monoisotopic Mass: 3.1
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]+	205.12232	146.6
[M+Na]+	227.10426	158.7
[M+NH4]+	222.14886	155.5
[M+K]+	243.07820	152.0
[M-H]-	203.10776	150.4
[M+Na-2H]-	225.08971	153.8
[M]+	204.11449	149.3
[M]-	204.11559	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe