CID 6435413

5-butyl-5-cycloheptenylbarbituric acid

Structural Information

Molecular Formula
C16H24N2O3
SMILES
CCCCC1(C(=O)NC(=O)NC1=O)/C/2=C/CCCCCC2
InChI
InChI=1S/C16H24N2O3/c1-2-3-11-16(12-9-7-5-4-6-8-10-12)13(19)17-15(21)18-14(16)20/h9H,2-8,10-11H2,1H3,(H2,17,18,19,20,21)/b12-9+
InChIKey
GGFCDDYSRFRVNY-FMIVXFBMSA-N
Compound name
5-butyl-5-[(1E)-cycloocten-1-yl]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.17868 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.18596 166.2
[M+Na]+ 315.16790 169.0
[M+NH4]+ 310.21250 168.2
[M+K]+ 331.14184 167.2
[M-H]- 291.17140 166.3
[M+Na-2H]- 313.15335 167.8
[M]+ 292.17813 166.4
[M]- 292.17923 166.4
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.