CID 484995

Chembl102610

Structural Information

Molecular Formula
C16H12BrN3O
SMILES
C1=CC(=CC=C1CNC(=O)C2=NC3=C(C=C2)C=NC=C3)Br
InChI
InChI=1S/C16H12BrN3O/c17-13-4-1-11(2-5-13)9-19-16(21)15-6-3-12-10-18-8-7-14(12)20-15/h1-8,10H,9H2,(H,19,21)
InChIKey
PKQRVSKZCPAWNI-UHFFFAOYSA-N
Compound name
N-[(4-bromophenyl)methyl]-1,6-naphthyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

341.01636 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe