CID 999

Phenylacetic acid

Structural Information

Molecular Formula

C₈H₈O₂

SMILES

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

InChI

InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

InChIKey

WLJVXDMOQOGPHL-UHFFFAOYSA-N

Compound name

2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1362
References: 98812
Patents: 136.05243 Da
Monoisotopic Mass: 1.4
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]+	137.05971	126.1
[M+Na]+	159.04165	138.6
[M+NH4]+	154.08625	134.7
[M+K]+	175.01559	132.8
[M-H]-	135.04515	127.7
[M+Na-2H]-	157.02710	133.2
[M]+	136.05188	128.2
[M]-	136.05298	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe