CID 3022607

5-benzyl-5-phenylbarbituric acid

Structural Information

Molecular Formula
C17H14N2O3
SMILES
C1=CC=C(C=C1)CC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O3/c20-14-17(13-9-5-2-6-10-13,15(21)19-16(22)18-14)11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,18,19,20,21,22)
InChIKey
RIYDTHLUCWFCEN-UHFFFAOYSA-N
Compound name
5-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

294.10043 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.107706 168.8
[M+Na]+ 317.089648 175.9
[M-H]- 293.093154 173.0
[M+NH4]+ 312.134253 181.2
[M+K]+ 333.063588 169.4
[M+H-H2O]+ 277.097690 159.2
[M+HCOO]- 339.098631 184.6
[M+CH3COO]- 353.114281 178.4
[M+Na-2H]- 315.075096 172.8
[M]+ 294.09988142 163.0
[M]- 294.10097858 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe