CID 620003

3,5-dibromopyridine n-oxide

Structural Information

Molecular Formula

C₅H₃Br₂NO

SMILES

C1=C(C=[N+](C=C1Br)[O-])Br

InChI

InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H

InChIKey

QBUQQUOGXPOBAQ-UHFFFAOYSA-N

Compound name

3,5-dibromo-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 250.85814 Da
Monoisotopic Mass: 1.2
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]+	251.865416	132.3
[M+Na]+	273.847358	144.7
[M-H]-	249.850864	137.9
[M+NH4]+	268.891963	151.8
[M+K]+	289.821298	126.4
[M+H-H2O]+	233.855400	144.6
[M+HCOO]-	295.856341	148.7
[M+CH3COO]-	309.871991	188.8
[M+Na-2H]-	271.832806	142.4
[M]+	250.85759142	165.9
[M]-	250.85868858	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe