CID 13540810

105590-03-2

Structural Information

Molecular Formula

SMILES

C1=CNC(=O)C=C1CCl

InChI

InChI=1S/C6H6ClNO/c7-4-5-1-2-8-6(9)3-5/h1-3H,4H2,(H,8,9)

InChIKey

YWRJRFJXQDZWEO-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 143.0138 Da
Monoisotopic Mass: 0.1
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]+	144.02108	122.5
[M+Na]+	166.00302	132.8
[M-H]-	142.00652	123.8
[M+NH4]+	161.04762	143.2
[M+K]+	181.97696	128.6
[M+H-H2O]+	126.01106	117.8
[M+HCOO]-	188.01200	141.1
[M+CH3COO]-	202.02765	168.4
[M+Na-2H]-	163.98847	130.8
[M]+	143.01325	123.0
[M]-	143.01435	123.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe