CID 248474

P-tolylacetic acid

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

CC1=CC=C(C=C1)CC(=O)O

InChI

InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChIKey

GXXXUZIRGXYDFP-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 4636
Patents: 150.06808 Da
Monoisotopic Mass: 1.9
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]+	151.075356	129.1
[M+Na]+	173.057298	137.1
[M-H]-	149.060804	131.8
[M+NH4]+	168.101903	149.9
[M+K]+	189.031238	135.3
[M+H-H2O]+	133.065340	124.1
[M+HCOO]-	195.066281	151.9
[M+CH3COO]-	209.081931	173.8
[M+Na-2H]-	171.042746	135.0
[M]+	150.06753142	129.1
[M]-	150.06862858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe