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]+ 365.149576 186.1
[M+Na]+ 387.131518 195.2
[M-H]- 363.135024 190.0
[M+NH4]+ 382.176123 196.1
[M+K]+ 403.105458 188.6
[M+H-H2O]+ 347.139560 176.0
[M+HCOO]- 409.140501 203.8
[M+CH3COO]- 423.156151 215.9
[M+Na-2H]- 385.116966 188.4
[M]+ 364.14175142 189.5
[M]- 364.14284858 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.