CID 460917

Chembl321750

Structural Information

Molecular Formula
C17H22N2O2
SMILES
CCCCN1C(=C(C(=O)NC1=O)CC)CC2=CC=CC=C2
InChI
InChI=1S/C17H22N2O2/c1-3-5-11-19-15(12-13-9-7-6-8-10-13)14(4-2)16(20)18-17(19)21/h6-10H,3-5,11-12H2,1-2H3,(H,18,20,21)
InChIKey
PTYHKMPXQYJXME-UHFFFAOYSA-N
Compound name
6-benzyl-1-butyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.16812 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.17540 168.0
[M+Na]+ 309.15734 177.0
[M-H]- 285.16084 170.9
[M+NH4]+ 304.20194 180.8
[M+K]+ 325.13128 171.0
[M+H-H2O]+ 269.16538 158.9
[M+HCOO]- 331.16632 187.8
[M+CH3COO]- 345.18197 201.1
[M+Na-2H]- 307.14279 171.0
[M]+ 286.16757 170.2
[M]- 286.16867 170.2
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.