CID 12942

Barbituric acid, 5-butyl-1,3-diphenyl-

Structural Information

Molecular Formula
C20H20N2O3
SMILES
CCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H20N2O3/c1-2-3-14-17-18(23)21(15-10-6-4-7-11-15)20(25)22(19(17)24)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
InChIKey
BDXKIVHGIVLZBS-UHFFFAOYSA-N
Compound name
5-butyl-1,3-diphenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1474 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.154676 181.0
[M+Na]+ 359.136618 188.3
[M-H]- 335.140124 187.6
[M+NH4]+ 354.181223 191.5
[M+K]+ 375.110558 182.6
[M+H-H2O]+ 319.144660 170.0
[M+HCOO]- 381.145601 198.6
[M+CH3COO]- 395.161251 212.1
[M+Na-2H]- 357.122066 181.6
[M]+ 336.14685142 180.1
[M]- 336.14794858 180.1
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

No patent data available for this compound.