CID 19591628

2243513-91-7

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

C1=CC(=CC(=C1)C2=CC(=CC=C2)C(=O)O)CN

InChI

InChI=1S/C14H13NO2/c15-9-10-3-1-4-11(7-10)12-5-2-6-13(8-12)14(16)17/h1-8H,9,15H2,(H,16,17)

InChIKey

QWBBRIXJJGLUMO-UHFFFAOYSA-N

Compound name

3-[3-(aminomethyl)phenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 227.09464 Da
Monoisotopic Mass: -0.3
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]+	228.10192	151.1
[M+Na]+	250.08386	164.5
[M+NH4]+	245.12846	159.3
[M+K]+	266.05780	157.8
[M-H]-	226.08736	155.5
[M+Na-2H]-	248.06931	159.7
[M]+	227.09409	154.2
[M]-	227.09519	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe