CID 13540810

105590-03-2

Structural Information

Molecular Formula
C6H6ClNO
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

12
Patents

143.0138 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.021076 122.5
[M+Na]+ 166.003018 132.8
[M-H]- 142.006524 123.8
[M+NH4]+ 161.047623 143.2
[M+K]+ 181.976958 128.6
[M+H-H2O]+ 126.011060 117.8
[M+HCOO]- 188.012001 141.1
[M+CH3COO]- 202.027651 168.4
[M+Na-2H]- 163.988466 130.8
[M]+ 143.01325142 123.0
[M]- 143.01434858 123.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe