CID 484993

Chembl316795

Structural Information

Molecular Formula

C₁₆H₁₂BrN₃O

SMILES

C1=CC=C(C(=C1)CNC(=O)C2=NC3=C(C=C2)C=NC=C3)Br

InChI

InChI=1S/C16H12BrN3O/c17-13-4-2-1-3-11(13)10-19-16(21)15-6-5-12-9-18-8-7-14(12)20-15/h1-9H,10H2,(H,19,21)

InChIKey

ZKLJSQUSFCOWOL-UHFFFAOYSA-N

Compound name

N-[(2-bromophenyl)methyl]-1,6-naphthyridine-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 341.01636 Da
Monoisotopic Mass: 2.9
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]+	342.02364	168.4
[M+Na]+	364.00558	178.8
[M-H]-	340.00908	175.6
[M+NH4]+	359.05018	183.4
[M+K]+	379.97952	166.0
[M+H-H2O]+	324.01362	165.5
[M+HCOO]-	386.01456	187.2
[M+CH3COO]-	400.03021	180.9
[M+Na-2H]-	361.99103	177.3
[M]+	341.01581	186.6
[M]-	341.01691	186.6

Literature stripe

literature stripe

Patent stripe

patents stripe