CID 6435413

Barbituric acid, 5-butyl-5-(cycloocten-1-yl)-

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 168.1
[M+Na]+ 315.16790 171.7
[M-H]- 291.17140 168.3
[M+NH4]+ 310.21250 174.0
[M+K]+ 331.14184 170.5
[M+H-H2O]+ 275.17594 163.4
[M+HCOO]- 337.17688 173.2
[M+CH3COO]- 351.19253 228.1
[M+Na-2H]- 313.15335 165.7
[M]+ 292.17813 164.6
[M]- 292.17923 164.6
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.