CID 15719356

136308-22-0

Structural Information

Molecular Formula

C₅H₅ClN₂O

SMILES

CN1C=CC(=NC1=O)Cl

InChI

InChI=1S/C5H5ClN2O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3

InChIKey

UPKNOLFEOKRKRE-UHFFFAOYSA-N

Compound name

4-chloro-1-methylpyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 144.00903 Da
Monoisotopic Mass: 0.5
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]+	145.01631	121.3
[M+Na]+	166.99825	133.4
[M-H]-	143.00175	123.0
[M+NH4]+	162.04285	141.5
[M+K]+	182.97219	130.3
[M+H-H2O]+	127.00629	115.6
[M+HCOO]-	189.00723	140.3
[M+CH3COO]-	203.02288	172.0
[M+Na-2H]-	164.98370	129.9
[M]+	144.00848	124.1
[M]-	144.00958	124.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe