CID 16077326

Chembl374599

Structural Information

Molecular Formula
C25H18N2O3
SMILES
CC1=C(N(C(=O)NC1=O)CC#CC2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H18N2O3/c1-17-22(23(28)21-15-7-13-19-12-5-6-14-20(19)21)27(25(30)26-24(17)29)16-8-11-18-9-3-2-4-10-18/h2-7,9-10,12-15H,16H2,1H3,(H,26,29,30)
InChIKey
KEQYZGUZSXEICN-UHFFFAOYSA-N
Compound name
5-methyl-6-(naphthalene-1-carbonyl)-1-(3-phenylprop-2-ynyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.13174 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13902 203.1
[M+Na]+ 417.12096 214.2
[M-H]- 393.12446 205.9
[M+NH4]+ 412.16556 209.5
[M+K]+ 433.09490 202.4
[M+H-H2O]+ 377.12900 185.6
[M+HCOO]- 439.12994 214.1
[M+CH3COO]- 453.14559 209.4
[M+Na-2H]- 415.10641 203.0
[M]+ 394.13119 196.9
[M]- 394.13229 196.9
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

No patent data available for this compound.