CID 296013

3,4-dimethylphenylacetic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

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

InChIKey

OTTPBKINJOYJGW-UHFFFAOYSA-N

Compound name

2-(3,4-dimethylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 161
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	134.2
[M+Na]+	187.07294	147.0
[M+NH4]+	182.11754	142.4
[M+K]+	203.04688	141.1
[M-H]-	163.07644	135.7
[M+Na-2H]-	185.05839	140.3
[M]+	164.08317	136.4
[M]-	164.08427	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe