CID 46484

5,5-diphenylbarbituric acid

Structural Information

Molecular Formula
C16H12N2O3
SMILES
C1=CC=C(C=C1)C2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C16H12N2O3/c19-13-16(11-7-3-1-4-8-11,12-9-5-2-6-10-12)14(20)18-15(21)17-13/h1-10H,(H2,17,18,19,20,21)
InChIKey
IKVPZYAOGOJTLK-UHFFFAOYSA-N
Compound name
5,5-diphenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

226
Patents

280.08478 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09206 164.5
[M+Na]+ 303.07400 172.1
[M-H]- 279.07750 169.0
[M+NH4]+ 298.11860 177.5
[M+K]+ 319.04794 165.8
[M+H-H2O]+ 263.08204 155.2
[M+HCOO]- 325.08298 180.7
[M+CH3COO]- 339.09863 174.5
[M+Na-2H]- 301.05945 169.0
[M]+ 280.08423 158.4
[M]- 280.08533 158.4
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

patents stripe