CID 239924

4,6-dichloropyrimidin-2(1h)-one

Structural Information

Molecular Formula

C₄H₂Cl₂N₂O

SMILES

C1=C(NC(=O)N=C1Cl)Cl

InChI

InChI=1S/C4H2Cl2N2O/c5-2-1-3(6)8-4(9)7-2/h1H,(H,7,8,9)

InChIKey

YFUDLRFOGLVNNA-UHFFFAOYSA-N

Compound name

4,6-dichloro-1H-pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 163.95442 Da
Monoisotopic Mass: 1.2
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]+	164.96170	122.7
[M+Na]+	186.94364	134.9
[M-H]-	162.94714	122.3
[M+NH4]+	181.98824	141.6
[M+K]+	202.91758	129.8
[M+H-H2O]+	146.95168	117.9
[M+HCOO]-	208.95262	135.3
[M+CH3COO]-	222.96827	171.3
[M+Na-2H]-	184.92909	130.5
[M]+	163.95387	124.0
[M]-	163.95497	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe