CID 214596

2-(benzylamino)nicotinic acid

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂

SMILES

C1=CC=C(C=C1)CNC2=C(C=CC=N2)C(=O)O

InChI

InChI=1S/C13H12N2O2/c16-13(17)11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15)(H,16,17)

InChIKey

AHAACQWBYCPTNV-UHFFFAOYSA-N

Compound name

2-(benzylamino)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 228.08987 Da
Monoisotopic Mass: 2.7
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]+	229.09715	150.8
[M+Na]+	251.07909	164.0
[M+NH4]+	246.12369	158.3
[M+K]+	267.05303	157.4
[M-H]-	227.08259	154.4
[M+Na-2H]-	249.06454	159.8
[M]+	228.08932	153.5
[M]-	228.09042	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe