CID 5249709

73721-06-9

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

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

InChIKey

ZUWBVWNCAANKGU-UHFFFAOYSA-N

Compound name

2-(3-methylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 160
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	133.8
[M+Na]+	187.07294	141.1
[M-H]-	163.07644	136.4
[M+NH4]+	182.11754	153.9
[M+K]+	203.04688	139.5
[M+H-H2O]+	147.08098	128.7
[M+HCOO]-	209.08192	155.3
[M+CH3COO]-	223.09757	177.7
[M+Na-2H]-	185.05839	137.9
[M]+	164.08317	133.6
[M]-	164.08427	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe