CID 13980

1-cyclohexyl-5-pentyl-3-phenylbarbituric acid

Structural Information

Molecular Formula
C21H28N2O3
SMILES
CCCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3
InChI
InChI=1S/C21H28N2O3/c1-2-3-6-15-18-19(24)22(16-11-7-4-8-12-16)21(26)23(20(18)25)17-13-9-5-10-14-17/h4,7-8,11-12,17-18H,2-3,5-6,9-10,13-15H2,1H3
InChIKey
LNEBZBLNLNQKSU-UHFFFAOYSA-N
Compound name
1-cyclohexyl-5-pentyl-3-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.21 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21728 189.6
[M+Na]+ 379.19922 201.6
[M+NH4]+ 374.24382 195.7
[M+K]+ 395.17316 193.8
[M-H]- 355.20272 193.5
[M+Na-2H]- 377.18467 194.5
[M]+ 356.20945 192.2
[M]- 356.21055 192.2
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.