CID 469750

6-benzyl-1-(methoxycarbonyl)methyl-5-isopropyluracil

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CC(C)C1=C(N(C(=O)NC1=O)CC(=O)OC)CC2=CC=CC=C2
InChI
InChI=1S/C17H20N2O4/c1-11(2)15-13(9-12-7-5-4-6-8-12)19(10-14(20)23-3)17(22)18-16(15)21/h4-8,11H,9-10H2,1-3H3,(H,18,21,22)
InChIKey
MJROEJWTHWSFBX-UHFFFAOYSA-N
Compound name
methyl 2-(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1423 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 172.0
[M+Na]+ 339.13152 180.5
[M-H]- 315.13502 175.3
[M+NH4]+ 334.17612 183.3
[M+K]+ 355.10546 176.4
[M+H-H2O]+ 299.13956 163.0
[M+HCOO]- 361.14050 190.6
[M+CH3COO]- 375.15615 205.8
[M+Na-2H]- 337.11697 173.0
[M]+ 316.14175 175.2
[M]- 316.14285 175.2
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.