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]+ 293.185956 168.1
[M+Na]+ 315.167898 171.7
[M-H]- 291.171404 168.3
[M+NH4]+ 310.212503 174.0
[M+K]+ 331.141838 170.5
[M+H-H2O]+ 275.175940 163.4
[M+HCOO]- 337.176881 173.2
[M+CH3COO]- 351.192531 228.1
[M+Na-2H]- 313.153346 165.7
[M]+ 292.17813142 164.6
[M]- 292.17922858 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.