CID 22319065

381248-06-2

Structural Information

Molecular Formula

C₁₆H₁₁BrN₂O

SMILES

C1=CC=C(C=C1)N2C=C(C=C(C2=O)Br)C3=CC=CC=N3

InChI

InChI=1S/C16H11BrN2O/c17-14-10-12(15-8-4-5-9-18-15)11-19(16(14)20)13-6-2-1-3-7-13/h1-11H

InChIKey

GSESXDVCGLBTLD-UHFFFAOYSA-N

Compound name

3-bromo-1-phenyl-5-pyridin-2-ylpyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 326.0055 Da
Monoisotopic Mass: 3.0
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]+	327.01278	163.1
[M+Na]+	348.99472	171.4
[M+NH4]+	344.03932	168.2
[M+K]+	364.96866	168.7
[M-H]-	324.99822	167.5
[M+Na-2H]-	346.98017	171.9
[M]+	326.00495	164.6
[M]-	326.00605	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe