CID 135483759

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

Structural Information

Molecular Formula
C17H22N2O2
SMILES
CCCCOC1=NC(=C(C(=O)N1)CC)CC2=CC=CC=C2
InChI
InChI=1S/C17H22N2O2/c1-3-5-11-21-17-18-15(14(4-2)16(20)19-17)12-13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3,(H,18,19,20)
InChIKey
XJBKRWSAUOTEQA-UHFFFAOYSA-N
Compound name
4-benzyl-2-butoxy-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.16812 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.17540 168.8
[M+Na]+ 309.15734 176.6
[M-H]- 285.16084 171.3
[M+NH4]+ 304.20194 181.4
[M+K]+ 325.13128 171.2
[M+H-H2O]+ 269.16538 159.5
[M+HCOO]- 331.16632 188.5
[M+CH3COO]- 345.18197 200.6
[M+Na-2H]- 307.14279 172.6
[M]+ 286.16757 171.3
[M]- 286.16867 171.3
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.