CID 199032

3645-89-4

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

C1CCC(C(=O)C1)(CC(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C14H16O3/c15-12-8-4-5-9-14(12,10-13(16)17)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,17)

InChIKey

VIKJTJUHWIWYNO-UHFFFAOYSA-N

Compound name

2-(2-oxo-1-phenylcyclohexyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 232.10994 Da
Monoisotopic Mass: 2.0
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]+	233.11722	152.5
[M+Na]+	255.09916	157.7
[M-H]-	231.10266	157.2
[M+NH4]+	250.14376	171.0
[M+K]+	271.07310	154.8
[M+H-H2O]+	215.10720	146.1
[M+HCOO]-	277.10814	171.1
[M+CH3COO]-	291.12379	186.5
[M+Na-2H]-	253.08461	156.3
[M]+	232.10939	148.4
[M]-	232.11049	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe