CID 135465385

Chembl80617

Structural Information

Molecular Formula

C₁₃H₁₁N₃O

SMILES

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

InChI

InChI=1S/C13H11N3O/c1-2-6-10-11(9-7-4-3-5-8-9)15-13(14)16-12(10)17/h1,3-5,7-8H,6H2,(H3,14,15,16,17)

InChIKey

UDKYNDDCISEVLT-UHFFFAOYSA-N

Compound name

2-amino-4-phenyl-5-prop-2-ynyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 225.09021 Da
Monoisotopic Mass: 0.9
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]+	226.09749	153.7
[M+Na]+	248.07943	164.5
[M-H]-	224.08293	153.8
[M+NH4]+	243.12403	166.0
[M+K]+	264.05337	157.4
[M+H-H2O]+	208.08747	139.1
[M+HCOO]-	270.08841	168.9
[M+CH3COO]-	284.10406	163.2
[M+Na-2H]-	246.06488	157.3
[M]+	225.08966	145.4
[M]-	225.09076	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe