CID 3929904

Oprea1_669868

Structural Information

Molecular Formula

C₁₁H₈BrN₃O

SMILES

C1=CC=NC(=C1)NC(=O)C2=CC(=CN=C2)Br

InChI

InChI=1S/C11H8BrN3O/c12-9-5-8(6-13-7-9)11(16)15-10-3-1-2-4-14-10/h1-7H,(H,14,15,16)

InChIKey

UZKASTWAQNSTBX-UHFFFAOYSA-N

Compound name

5-bromo-N-pyridin-2-ylpyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 276.98508 Da
Monoisotopic Mass: 1.6
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]+	277.99236	149.2
[M+Na]+	299.97430	159.9
[M-H]-	275.97780	155.8
[M+NH4]+	295.01890	165.7
[M+K]+	315.94824	148.1
[M+H-H2O]+	259.98234	146.9
[M+HCOO]-	321.98328	169.9
[M+CH3COO]-	335.99893	195.3
[M+Na-2H]-	297.95975	158.5
[M]+	276.98453	166.7
[M]-	276.98563	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe