CID 135465383

Chembl309758

Structural Information

Molecular Formula

C₁₂H₁₃N₃O

SMILES

CCC1=C(N=C(NC1=O)N)C2=CC=CC=C2

InChI

InChI=1S/C12H13N3O/c1-2-9-10(8-6-4-3-5-7-8)14-12(13)15-11(9)16/h3-7H,2H2,1H3,(H3,13,14,15,16)

InChIKey

OLZUWIDJNVPHJZ-UHFFFAOYSA-N

Compound name

2-amino-5-ethyl-4-phenyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 215.10587 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]+	216.11315	147.9
[M+Na]+	238.09509	157.3
[M-H]-	214.09859	150.9
[M+NH4]+	233.13969	163.0
[M+K]+	254.06903	152.0
[M+H-H2O]+	198.10313	139.7
[M+HCOO]-	260.10407	169.6
[M+CH3COO]-	274.11972	187.9
[M+Na-2H]-	236.08054	153.9
[M]+	215.10532	145.7
[M]-	215.10642	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe