CID 85510

16610-44-9

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

CC1=CC=CC=C1NC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H13NO2/c1-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14(16)17/h2-9,15H,1H3,(H,16,17)

InChIKey

WAEMHISTVIYWOY-UHFFFAOYSA-N

Compound name

2-(2-methylanilino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 227.09464 Da
Monoisotopic Mass: 4.8
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]+	228.10192	149.5
[M+Na]+	250.08386	156.6
[M-H]-	226.08736	155.2
[M+NH4]+	245.12846	166.5
[M+K]+	266.05780	152.8
[M+H-H2O]+	210.09190	142.3
[M+HCOO]-	272.09284	173.0
[M+CH3COO]-	286.10849	190.8
[M+Na-2H]-	248.06931	154.8
[M]+	227.09409	148.3
[M]-	227.09519	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe