CID 48401

Barbituric acid, 5-(2-cyclohexylethyl)-5-phenethyl-, sodium salt

Structural Information

Molecular Formula
C20H26N2O3
SMILES
C1CCC(CC1)CCC2(C(=O)NC(=O)NC2=O)CCC3=CC=CC=C3
InChI
InChI=1S/C20H26N2O3/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/h1,3-4,7-8,16H,2,5-6,9-14H2,(H2,21,22,23,24,25)
InChIKey
HYDHGWYBEYFQAS-UHFFFAOYSA-N
Compound name
5-(2-cyclohexylethyl)-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.19434 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.201616 185.5
[M+Na]+ 365.183558 188.0
[M-H]- 341.187064 187.7
[M+NH4]+ 360.228163 195.5
[M+K]+ 381.157498 181.6
[M+H-H2O]+ 325.191600 175.2
[M+HCOO]- 387.192541 195.8
[M+CH3COO]- 401.208191 205.6
[M+Na-2H]- 363.169006 184.8
[M]+ 342.19379142 176.3
[M]- 342.19488858 176.3
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.