CID 135483743

6-benzyl-2-(pentyloxy)pyrimidin-4-one

Structural Information

Molecular Formula

C₁₆H₂₀N₂O₂

SMILES

CCCCCOC1=NC(=CC(=O)N1)CC2=CC=CC=C2

InChI

InChI=1S/C16H20N2O2/c1-2-3-7-10-20-16-17-14(12-15(19)18-16)11-13-8-5-4-6-9-13/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,17,18,19)

InChIKey

HTLLSIZRZRGXKH-UHFFFAOYSA-N

Compound name

4-benzyl-2-pentoxy-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 272.15247 Da
Monoisotopic Mass: 3.4
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	164.2
[M+Na]+	295.141688	171.5
[M-H]-	271.145194	166.5
[M+NH4]+	290.186293	177.0
[M+K]+	311.115628	166.2
[M+H-H2O]+	255.149730	154.8
[M+HCOO]-	317.150671	184.3
[M+CH3COO]-	331.166321	196.4
[M+Na-2H]-	293.127136	169.3
[M]+	272.15192142	165.9
[M]-	272.15301858	165.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.