CID 11674094

Ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-pyrimidin-1-yl]acetate

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CCOC(=O)CN1C=CC(=O)N(C1=O)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C17H20N2O4/c1-4-23-16(21)11-18-6-5-15(20)19(17(18)22)10-14-8-12(2)7-13(3)9-14/h5-9H,4,10-11H2,1-3H3
InChIKey
VHKLAPZRWAFEQN-UHFFFAOYSA-N
Compound name
ethyl 2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

316.1423 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 171.5
[M+Na]+ 339.13152 181.6
[M-H]- 315.13502 176.4
[M+NH4]+ 334.17612 183.8
[M+K]+ 355.10546 177.8
[M+H-H2O]+ 299.13956 162.2
[M+HCOO]- 361.14050 192.4
[M+CH3COO]- 375.15615 208.6
[M+Na-2H]- 337.11697 173.3
[M]+ 316.14175 177.5
[M]- 316.14285 177.5
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.