CID 13978

5-butyl-1-cyclohexyl-3-phenylbarbituric acid

Structural Information

Molecular Formula
C20H26N2O3
SMILES
CCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3
InChI
InChI=1S/C20H26N2O3/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/h4,6-7,10-11,16-17H,2-3,5,8-9,12-14H2,1H3
InChIKey
DWBNPGMYLAYNNJ-UHFFFAOYSA-N
Compound name
5-butyl-1-cyclohexyl-3-phenyl-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]+ 343.20162 184.8
[M+Na]+ 365.18356 189.0
[M-H]- 341.18706 190.3
[M+NH4]+ 360.22816 194.8
[M+K]+ 381.15750 183.9
[M+H-H2O]+ 325.19160 173.9
[M+HCOO]- 387.19254 198.1
[M+CH3COO]- 401.20819 213.3
[M+Na-2H]- 363.16901 182.5
[M]+ 342.19379 179.7
[M]- 342.19489 179.7
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

No patent data available for this compound.