CID 7012

2-phenylbutyric acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)

InChIKey

OFJWFSNDPCAWDK-UHFFFAOYSA-N

Compound name

2-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 144
References: 33155
Patents: 164.08372 Da
Monoisotopic Mass: 2.3
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]+	165.090996	134.9
[M+Na]+	187.072938	141.2
[M-H]-	163.076444	137.0
[M+NH4]+	182.117543	154.6
[M+K]+	203.046878	139.5
[M+H-H2O]+	147.080980	129.4
[M+HCOO]-	209.081921	156.3
[M+CH3COO]-	223.097571	176.5
[M+Na-2H]-	185.058386	139.6
[M]+	164.08317142	134.2
[M]-	164.08426858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe