CID 49292

Barbituric acid, 5-hexyl-5-phenyl-

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CCCCCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
InChI
InChI=1S/C16H20N2O3/c1-2-3-4-8-11-16(12-9-6-5-7-10-12)13(19)17-15(21)18-14(16)20/h5-7,9-10H,2-4,8,11H2,1H3,(H2,17,18,19,20,21)
InChIKey
LWBGXTORWSRDHX-UHFFFAOYSA-N
Compound name
5-hexyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.1474 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.154676 168.6
[M+Na]+ 311.136618 174.8
[M-H]- 287.140124 169.2
[M+NH4]+ 306.181223 181.9
[M+K]+ 327.110558 169.2
[M+H-H2O]+ 271.144660 160.4
[M+HCOO]- 333.145601 183.4
[M+CH3COO]- 347.161251 196.3
[M+Na-2H]- 309.122066 170.8
[M]+ 288.14685142 165.1
[M]- 288.14794858 165.1
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

No patent data available for this compound.