CID 276223

3,5-dichloropyridin-1-ium-1-olate

Structural Information

Molecular Formula

C₅H₃Cl₂NO

SMILES

C1=C(C=[N+](C=C1Cl)[O-])Cl

InChI

InChI=1S/C5H3Cl2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H

InChIKey

RODXBOIDZPQDBH-UHFFFAOYSA-N

Compound name

3,5-dichloro-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 114
Patents: 162.95917 Da
Monoisotopic Mass: 1.1
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]+	163.96645	125.8
[M+Na]+	185.94839	136.5
[M-H]-	161.95189	126.2
[M+NH4]+	180.99299	145.6
[M+K]+	201.92233	128.0
[M+H-H2O]+	145.95643	126.9
[M+HCOO]-	207.95737	139.7
[M+CH3COO]-	221.97302	165.6
[M+Na-2H]-	183.93384	134.3
[M]+	162.95862	126.0
[M]-	162.95972	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe