CID 33496

5,5-dibenzylbarbituric acid

Structural Information

Molecular Formula
C18H16N2O3
SMILES
C1=CC=C(C=C1)CC2(C(=O)NC(=O)NC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C18H16N2O3/c21-15-18(16(22)20-17(23)19-15,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,19,20,21,22,23)
InChIKey
SLCFHAGEVYERLB-UHFFFAOYSA-N
Compound name
5,5-dibenzyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

308.1161 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12338 173.1
[M+Na]+ 331.10532 179.7
[M-H]- 307.10882 177.1
[M+NH4]+ 326.14992 184.9
[M+K]+ 347.07926 173.0
[M+H-H2O]+ 291.11336 163.3
[M+HCOO]- 353.11430 188.6
[M+CH3COO]- 367.12995 182.2
[M+Na-2H]- 329.09077 176.6
[M]+ 308.11555 167.6
[M]- 308.11665 167.6
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