CID 99796

3644-74-4

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

C1CC(=O)C(C1)(CCC(=O)O)C2=CC=CC=C2

InChI

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

InChIKey

FBUOKAZGLNYOTA-UHFFFAOYSA-N

Compound name

3-(2-oxo-1-phenylcyclopentyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.10994 Da
Monoisotopic Mass: 1.8
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]+	233.117216	153.0
[M+Na]+	255.099158	159.1
[M-H]-	231.102664	158.1
[M+NH4]+	250.143763	173.5
[M+K]+	271.073098	156.0
[M+H-H2O]+	215.107200	147.3
[M+HCOO]-	277.108141	173.8
[M+CH3COO]-	291.123791	186.0
[M+Na-2H]-	253.084606	155.4
[M]+	232.10939142	151.1
[M]-	232.11048858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.