CID 7418

3-methylbenzoic acid

Structural Information

Molecular Formula

C₈H₈O₂

SMILES

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

InChI

InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey

GPSDUZXPYCFOSQ-UHFFFAOYSA-N

Compound name

3-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 86
References: 26256
Patents: 136.05243 Da
Monoisotopic Mass: 2.4
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	124.4
[M+Na]+	159.04165	132.8
[M-H]-	135.04515	127.3
[M+NH4]+	154.08625	145.7
[M+K]+	175.01559	131.2
[M+H-H2O]+	119.04969	119.6
[M+HCOO]-	181.05063	147.5
[M+CH3COO]-	195.06628	170.7
[M+Na-2H]-	157.02710	130.9
[M]+	136.05188	124.0
[M]-	136.05298	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe