CID 48472

Barbituric acid, 5,5-diphenethyl-, sodium salt

Structural Information

Molecular Formula
C20H20N2O3
SMILES
C1=CC=C(C=C1)CCC2(C(=O)NC(=O)NC2=O)CCC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O3/c23-17-20(18(24)22-19(25)21-17,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,21,22,23,24,25)
InChIKey
KLQRNXOMXHZXDF-UHFFFAOYSA-N
Compound name
5,5-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

336.1474 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.154676 181.6
[M+Na]+ 359.136618 187.3
[M-H]- 335.140124 185.2
[M+NH4]+ 354.181223 192.2
[M+K]+ 375.110558 180.2
[M+H-H2O]+ 319.144660 171.3
[M+HCOO]- 381.145601 196.3
[M+CH3COO]- 395.161251 204.5
[M+Na-2H]- 357.122066 184.0
[M]+ 336.14685142 176.7
[M]- 336.14794858 176.7
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