CID 54325933

2230807-32-4

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

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

InChI

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

InChIKey

SUXWMRXCMVBJDI-UHFFFAOYSA-N

Compound name

3-[2-(aminomethyl)phenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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	150.2
[M+Na]+	250.08386	157.3
[M-H]-	226.08736	155.4
[M+NH4]+	245.12846	166.9
[M+K]+	266.05780	153.2
[M+H-H2O]+	210.09190	143.1
[M+HCOO]-	272.09284	173.1
[M+CH3COO]-	286.10849	190.2
[M+Na-2H]-	248.06931	154.5
[M]+	227.09409	148.0
[M]-	227.09519	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe