CID 5838

Cyclobarbital

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
InChI
InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
InChIKey
WTYGAUXICFETTC-UHFFFAOYSA-N
Compound name
5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

32
References

3100
Patents

236.11609 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 155.7
[M+Na]+ 259.10531 165.8
[M+NH4]+ 254.14991 162.8
[M+K]+ 275.07925 158.8
[M-H]- 235.10881 156.0
[M+Na-2H]- 257.09076 160.4
[M]+ 236.11554 156.9
[M]- 236.11664 156.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe