CID 34189

Dimethylpentobarbital

Structural Information

Molecular Formula
C13H22N2O3
SMILES
CCCC(C)C1(C(=O)N(C(=O)N(C1=O)C)C)CC
InChI
InChI=1S/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3
InChIKey
VZZFPHAKJNPXQY-UHFFFAOYSA-N
Compound name
5-ethyl-1,3-dimethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.16304 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.17032 155.1
[M+Na]+ 277.15226 163.9
[M-H]- 253.15576 156.3
[M+NH4]+ 272.19686 172.5
[M+K]+ 293.12620 162.2
[M+H-H2O]+ 237.16030 149.5
[M+HCOO]- 299.16124 171.7
[M+CH3COO]- 313.17689 199.9
[M+Na-2H]- 275.13771 155.6
[M]+ 254.16249 157.3
[M]- 254.16359 157.3
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.