CID 12936

5-allyl-1,3-dicyclohexylbarbituric acid

Structural Information

Molecular Formula
C19H28N2O3
SMILES
C=CCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3
InChI
InChI=1S/C19H28N2O3/c1-2-9-16-17(22)20(14-10-5-3-6-11-14)19(24)21(18(16)23)15-12-7-4-8-13-15/h2,14-16H,1,3-13H2
InChIKey
VTHNOHNTKWFDGT-UHFFFAOYSA-N
Compound name
1,3-dicyclohexyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.21 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.217276 183.8
[M+Na]+ 355.199218 185.7
[M-H]- 331.202724 188.2
[M+NH4]+ 350.243823 193.9
[M+K]+ 371.173158 180.9
[M+H-H2O]+ 315.207260 173.3
[M+HCOO]- 377.208201 193.2
[M+CH3COO]- 391.223851 210.9
[M+Na-2H]- 353.184666 179.0
[M]+ 332.20945142 173.5
[M]- 332.21054858 173.5
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.