CID 16740478

3-amino-2-(4-methylphenylamino)benzoic acid

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂

SMILES

CC1=CC=C(C=C1)NC2=C(C=CC=C2N)C(=O)O

InChI

InChI=1S/C14H14N2O2/c1-9-5-7-10(8-6-9)16-13-11(14(17)18)3-2-4-12(13)15/h2-8,16H,15H2,1H3,(H,17,18)

InChIKey

GTTBSDNXVFGONG-UHFFFAOYSA-N

Compound name

3-amino-2-(4-methylanilino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.10553 Da
Monoisotopic Mass: 3.2
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]+	243.112806	154.0
[M+Na]+	265.094748	161.2
[M-H]-	241.098254	159.6
[M+NH4]+	260.139353	170.0
[M+K]+	281.068688	157.1
[M+H-H2O]+	225.102790	146.6
[M+HCOO]-	287.103731	177.9
[M+CH3COO]-	301.119381	196.7
[M+Na-2H]-	263.080196	157.9
[M]+	242.10498142	151.6
[M]-	242.10607858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.