CID 135465386

Chembl311967

Structural Information

Molecular Formula

C₁₃H₁₅N₃O

SMILES

CCCC1=C(N=C(NC1=O)N)C2=CC=CC=C2

InChI

InChI=1S/C13H15N3O/c1-2-6-10-11(9-7-4-3-5-8-9)15-13(14)16-12(10)17/h3-5,7-8H,2,6H2,1H3,(H3,14,15,16,17)

InChIKey

WLMHHPGQNCIVMI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 229.1215 Da
Monoisotopic Mass: 1.7
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]+	230.128776	152.4
[M+Na]+	252.110718	161.4
[M-H]-	228.114224	155.2
[M+NH4]+	247.155323	166.9
[M+K]+	268.084658	155.8
[M+H-H2O]+	212.118760	143.9
[M+HCOO]-	274.119701	173.8
[M+CH3COO]-	288.135351	190.9
[M+Na-2H]-	250.096166	157.8
[M]+	229.12095142	150.5
[M]-	229.12204858	150.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.