CID 135483742

6-benzyl-2-sec-butoxypyrimidin-4-one

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂

SMILES

CCC(C)OC1=NC(=CC(=O)N1)CC2=CC=CC=C2

InChI

InChI=1S/C15H18N2O2/c1-3-11(2)19-15-16-13(10-14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,18)

InChIKey

PBPWKFXGOVFPRA-UHFFFAOYSA-N

Compound name

4-benzyl-2-butan-2-yloxy-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 258.13684 Da
Monoisotopic Mass: 2.9
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]+	259.144116	159.7
[M+Na]+	281.126058	167.2
[M-H]-	257.129564	162.4
[M+NH4]+	276.170663	173.1
[M+K]+	297.099998	162.7
[M+H-H2O]+	241.134100	150.7
[M+HCOO]-	303.135041	179.2
[M+CH3COO]-	317.150691	194.3
[M+Na-2H]-	279.111506	164.3
[M]+	258.13629142	160.6
[M]-	258.13738858	160.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.