CID 135483751

6-benzyl-5-methyl-2-butoxypyrimidin-4-one

Structural Information

Molecular Formula

C₁₆H₂₀N₂O₂

SMILES

CCCCOC1=NC(=C(C(=O)N1)C)CC2=CC=CC=C2

InChI

InChI=1S/C16H20N2O2/c1-3-4-10-20-16-17-14(12(2)15(19)18-16)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,17,18,19)

InChIKey

WNVWOPZHKABXBL-UHFFFAOYSA-N

Compound name

4-benzyl-2-butoxy-5-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 272.15247 Da
Monoisotopic Mass: 3.2
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]+	273.159746	164.3
[M+Na]+	295.141688	172.6
[M-H]-	271.145194	167.0
[M+NH4]+	290.186293	177.5
[M+K]+	311.115628	167.4
[M+H-H2O]+	255.149730	155.2
[M+HCOO]-	317.150671	184.4
[M+CH3COO]-	331.166321	197.6
[M+Na-2H]-	293.127136	168.7
[M]+	272.15192142	166.5
[M]-	272.15301858	166.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.