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]+ 319.165236 174.2
[M+Na]+ 341.147178 182.1
[M-H]- 317.150684 175.9
[M+NH4]+ 336.191783 184.7
[M+K]+ 357.121118 177.2
[M+H-H2O]+ 301.155220 165.1
[M+HCOO]- 363.156161 191.9
[M+CH3COO]- 377.171811 203.9
[M+Na-2H]- 339.132626 175.8
[M]+ 318.15741142 176.9
[M]- 318.15850858 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

literature stripe

Patent stripe

patents stripe