CID 214597

Nicotinic acid, 2-(p-chlorobenzylamino)-

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₂

SMILES

C1=CC(=C(N=C1)NCC2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C13H11ClN2O2/c14-10-5-3-9(4-6-10)8-16-12-11(13(17)18)2-1-7-15-12/h1-7H,8H2,(H,15,16)(H,17,18)

InChIKey

DOLGQLPAEFRJLV-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 262.0509 Da
Monoisotopic Mass: 3.4
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]+	263.058176	155.3
[M+Na]+	285.040118	163.6
[M-H]-	261.043624	159.5
[M+NH4]+	280.084723	170.4
[M+K]+	301.014058	158.0
[M+H-H2O]+	245.048160	148.0
[M+HCOO]-	307.049101	173.3
[M+CH3COO]-	321.064751	194.2
[M+Na-2H]-	283.025566	160.9
[M]+	262.05035142	156.5
[M]-	262.05144858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe