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: 26294
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]+	165.09100	135.2
[M+Na]+	187.07294	146.9
[M+NH4]+	182.11754	143.3
[M+K]+	203.04688	141.5
[M-H]-	163.07644	136.5
[M+Na-2H]-	185.05839	141.4
[M]+	164.08317	137.1
[M]-	164.08427	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe