CID 135435157

Chembl55863

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₃

SMILES

COC1=CC=CC(=C1OC)C2=C(C(=O)NC(=N2)N)Cl

InChI

InChI=1S/C12H12ClN3O3/c1-18-7-5-3-4-6(10(7)19-2)9-8(13)11(17)16-12(14)15-9/h3-5H,1-2H3,(H3,14,15,16,17)

InChIKey

XNFRQVIDXVUJDA-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-4-(2,3-dimethoxyphenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 281.05673 Da
Monoisotopic Mass: 1.1
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]+	282.064006	159.9
[M+Na]+	304.045948	171.4
[M-H]-	280.049454	163.4
[M+NH4]+	299.090553	173.4
[M+K]+	320.019888	165.8
[M+H-H2O]+	264.053990	152.1
[M+HCOO]-	326.054931	177.2
[M+CH3COO]-	340.070581	198.6
[M+Na-2H]-	302.031396	163.8
[M]+	281.05618142	163.3
[M]-	281.05727858	163.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.