CID 87011

3,5-dichloro-4-pyridone

Structural Information

Molecular Formula

C₅H₃Cl₂NO

SMILES

C1=C(C(=O)C(=CN1)Cl)Cl

InChI

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

InChIKey

YKCQWIYRLMNGMO-UHFFFAOYSA-N

Compound name

3,5-dichloro-1H-pyridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 162.95917 Da
Monoisotopic Mass: 1.8
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	123.0
[M+Na]+	185.94839	134.9
[M-H]-	161.95189	124.0
[M+NH4]+	180.99299	143.4
[M+K]+	201.92233	129.5
[M+H-H2O]+	145.95643	119.3
[M+HCOO]-	207.95737	136.7
[M+CH3COO]-	221.97302	171.6
[M+Na-2H]-	183.93384	130.3
[M]+	162.95862	124.3
[M]-	162.95972	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe