CID 512141

Chembl299529

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

CCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2

InChI

InChI=1S/C12H13N3O2/c1-2-8-3-5-9(6-4-8)13-10-7-11(16)15-12(17)14-10/h3-7H,2H2,1H3,(H3,13,14,15,16,17)

InChIKey

QDFVIAQLFRVLQD-UHFFFAOYSA-N

Compound name

6-(4-ethylanilino)-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 231.10077 Da
Monoisotopic Mass: 1.6
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]+	232.10805	150.2
[M+Na]+	254.08999	159.3
[M-H]-	230.09349	152.3
[M+NH4]+	249.13459	164.0
[M+K]+	270.06393	153.4
[M+H-H2O]+	214.09803	142.0
[M+HCOO]-	276.09897	171.4
[M+CH3COO]-	290.11462	187.6
[M+Na-2H]-	252.07544	156.7
[M]+	231.10022	147.8
[M]-	231.10132	147.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.