CID 9856066

Ns00078520

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

CC(C)(C1=CC=C(C=C1)C(=O)C2CC2)C(=O)O

InChI

InChI=1S/C14H16O3/c1-14(2,13(16)17)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17)

InChIKey

LOWWEULESZKQRF-UHFFFAOYSA-N

Compound name

2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 232.10994 Da
Monoisotopic Mass: 2.5
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	148.2
[M+Na]+	255.099158	156.2
[M-H]-	231.102664	154.5
[M+NH4]+	250.143763	160.7
[M+K]+	271.073098	153.0
[M+H-H2O]+	215.107200	142.3
[M+HCOO]-	277.108141	167.8
[M+CH3COO]-	291.123791	192.7
[M+Na-2H]-	253.084606	151.9
[M]+	232.10939142	151.0
[M]-	232.11048858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.