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 189.2
[M+Na]+ 379.19922 192.9
[M-H]- 355.20272 194.4
[M+NH4]+ 374.24382 198.6
[M+K]+ 395.17316 187.6
[M+H-H2O]+ 339.20726 178.0
[M+HCOO]- 401.20820 202.1
[M+CH3COO]- 415.22385 216.2
[M+Na-2H]- 377.18467 186.3
[M]+ 356.20945 184.4
[M]- 356.21055 184.4
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.