CID 16077336

Chembl229101

Structural Information

Molecular Formula
C21H20N2O4
SMILES
CCC1=C(N(C(=O)NC1=O)COCC=C)C(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H20N2O4/c1-3-12-27-13-23-18(15(4-2)20(25)22-21(23)26)19(24)17-11-7-9-14-8-5-6-10-16(14)17/h3,5-11H,1,4,12-13H2,2H3,(H,22,25,26)
InChIKey
XRAZYVBFZXQTAQ-UHFFFAOYSA-N
Compound name
5-ethyl-6-(naphthalene-1-carbonyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1423 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14958 186.1
[M+Na]+ 387.13152 195.2
[M-H]- 363.13502 190.0
[M+NH4]+ 382.17612 196.1
[M+K]+ 403.10546 188.6
[M+H-H2O]+ 347.13956 176.0
[M+HCOO]- 409.14050 203.8
[M+CH3COO]- 423.15615 215.9
[M+Na-2H]- 385.11697 188.4
[M]+ 364.14175 189.5
[M]- 364.14285 189.5
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.