CID 160461

3'-oxohexobarbital

Structural Information

Molecular Formula
C12H14N2O4
SMILES
CC1(C(=O)NC(=O)N(C1=O)C)C2=CC(=O)CCC2
InChI
InChI=1S/C12H14N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6H,3-5H2,1-2H3,(H,13,16,18)
InChIKey
JLDHHLBFGIBRGN-UHFFFAOYSA-N
Compound name
1,5-dimethyl-5-(3-oxocyclohexen-1-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

250.09535 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10263 153.6
[M+Na]+ 273.08457 162.0
[M-H]- 249.08807 156.4
[M+NH4]+ 268.12917 169.5
[M+K]+ 289.05851 158.8
[M+H-H2O]+ 233.09261 146.7
[M+HCOO]- 295.09355 168.8
[M+CH3COO]- 309.10920 191.5
[M+Na-2H]- 271.07002 155.4
[M]+ 250.09480 149.4
[M]- 250.09590 149.4
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