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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.15975 164.2
[M+Na]+ 295.14169 171.5
[M-H]- 271.14519 166.5
[M+NH4]+ 290.18629 177.0
[M+K]+ 311.11563 166.2
[M+H-H2O]+ 255.14973 154.8
[M+HCOO]- 317.15067 184.3
[M+CH3COO]- 331.16632 196.4
[M+Na-2H]- 293.12714 169.3
[M]+ 272.15192 165.9
[M]- 272.15302 165.9
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.