CID 3015589

31737-09-4

Structural Information

Molecular Formula

C₅H₅ClN₂O₂

SMILES

CN1C(=CC(=O)NC1=O)Cl

InChI

InChI=1S/C5H5ClN2O2/c1-8-3(6)2-4(9)7-5(8)10/h2H,1H3,(H,7,9,10)

InChIKey

AOSGEKKSRYJBGW-UHFFFAOYSA-N

Compound name

6-chloro-1-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 160.00395 Da
Monoisotopic Mass: 0.0
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]+	161.011226	124.0
[M+Na]+	182.993168	136.8
[M-H]-	158.996674	124.7
[M+NH4]+	178.037773	143.1
[M+K]+	198.967108	132.6
[M+H-H2O]+	143.001210	118.8
[M+HCOO]-	205.002151	141.9
[M+CH3COO]-	219.017801	171.8
[M+Na-2H]-	180.978616	131.3
[M]+	160.00340142	126.0
[M]-	160.00449858	126.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe