CID 135435131

Chembl291672

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂

SMILES

CCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Cl

InChI

InChI=1S/C12H12ClN3O2/c1-2-18-8-5-3-4-7(6-8)10-9(13)11(17)16-12(14)15-10/h3-6H,2H2,1H3,(H3,14,15,16,17)

InChIKey

NJKWHNZYXAPARH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 265.0618 Da
Monoisotopic Mass: 1.5
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]+	266.069076	156.9
[M+Na]+	288.051018	167.7
[M-H]-	264.054524	160.0
[M+NH4]+	283.095623	171.0
[M+K]+	304.024958	161.4
[M+H-H2O]+	248.059060	149.1
[M+HCOO]-	310.060001	174.1
[M+CH3COO]-	324.075651	195.0
[M+Na-2H]-	286.036466	161.6
[M]+	265.06125142	158.6
[M]-	265.06234858	158.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.