CID 7204870

405224-22-8

Structural Information

Molecular Formula

C₆H₃BrN₂O

SMILES

C1=C(C(=O)NC=C1Br)C#N

InChI

InChI=1S/C6H3BrN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)

InChIKey

SWTLLSLCDHXNIU-UHFFFAOYSA-N

Compound name

5-bromo-2-oxo-1H-pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 197.94289 Da
Monoisotopic Mass: 0.5
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]+	198.95017	133.0
[M+Na]+	220.93211	137.4
[M+NH4]+	215.97671	134.8
[M+K]+	236.90605	134.5
[M-H]-	196.93561	126.7
[M+Na-2H]-	218.91756	134.8
[M]+	197.94234	130.0
[M]-	197.94344	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe