CID 4099

Metharbital

Structural Information

Molecular Formula
C9H14N2O3
SMILES
CCC1(C(=O)NC(=O)N(C1=O)C)CC
InChI
InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
InChIKey
FWJKNZONDWOGMI-UHFFFAOYSA-N
Compound name
5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

19
References

6789
Patents

198.10045 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.107726 140.6
[M+Na]+ 221.089668 150.0
[M-H]- 197.093174 140.6
[M+NH4]+ 216.134273 159.3
[M+K]+ 237.063608 147.8
[M+H-H2O]+ 181.097710 135.4
[M+HCOO]- 243.098651 158.0
[M+CH3COO]- 257.114301 183.1
[M+Na-2H]- 219.075116 144.2
[M]+ 198.09990142 139.7
[M]- 198.10099858 139.7
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