CID 135483752

6-benzyl-5-methyl-2-(sec-butoxy)pyrimidin-4-one

Structural Information

Molecular Formula
C16H20N2O2
SMILES
CCC(C)OC1=NC(=C(C(=O)N1)C)CC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O2/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)
InChIKey
VXXVQXXWODMOBE-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-yloxy-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.15975 164.2
[M+Na]+ 295.14169 172.2
[M-H]- 271.14519 167.1
[M+NH4]+ 290.18629 177.3
[M+K]+ 311.11563 167.5
[M+H-H2O]+ 255.14973 155.3
[M+HCOO]- 317.15067 183.3
[M+CH3COO]- 331.16632 198.4
[M+Na-2H]- 293.12714 167.4
[M]+ 272.15192 165.8
[M]- 272.15302 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.