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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14412 159.7
[M+Na]+ 281.12606 167.2
[M-H]- 257.12956 162.4
[M+NH4]+ 276.17066 173.1
[M+K]+ 297.10000 162.7
[M+H-H2O]+ 241.13410 150.7
[M+HCOO]- 303.13504 179.2
[M+CH3COO]- 317.15069 194.3
[M+Na-2H]- 279.11151 164.3
[M]+ 258.13629 160.6
[M]- 258.13739 160.6
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.