CID 460915

Chembl96032

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CC(C)C1=C(N(C(=O)NC1=O)COCCO)CC2=CC=CC=C2
InChI
InChI=1S/C17H22N2O4/c1-12(2)15-14(10-13-6-4-3-5-7-13)19(11-23-9-8-20)17(22)18-16(15)21/h3-7,12,20H,8-11H2,1-2H3,(H,18,21,22)
InChIKey
XPEZSTNPEXHVSG-UHFFFAOYSA-N
Compound name
6-benzyl-1-(2-hydroxyethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

318.15796 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16524 174.2
[M+Na]+ 341.14718 182.1
[M-H]- 317.15068 175.9
[M+NH4]+ 336.19178 184.7
[M+K]+ 357.12112 177.2
[M+H-H2O]+ 301.15522 165.1
[M+HCOO]- 363.15616 191.9
[M+CH3COO]- 377.17181 203.9
[M+Na-2H]- 339.13263 175.8
[M]+ 318.15741 176.9
[M]- 318.15851 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.