CID 3063036

N,n'-diallylpentobarbital

Structural Information

Molecular Formula
C17H26N2O3
SMILES
CCCC(C)C1(C(=O)N(C(=O)N(C1=O)CC=C)CC=C)CC
InChI
InChI=1S/C17H26N2O3/c1-6-10-13(5)17(9-4)14(20)18(11-7-2)16(22)19(12-8-3)15(17)21/h7-8,13H,2-3,6,9-12H2,1,4-5H3
InChIKey
QRZXQPATUWXGQM-UHFFFAOYSA-N
Compound name
5-ethyl-5-pentan-2-yl-1,3-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.19434 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.20162 169.3
[M+Na]+ 329.18356 176.9
[M-H]- 305.18706 169.7
[M+NH4]+ 324.22816 184.3
[M+K]+ 345.15750 173.1
[M+H-H2O]+ 289.19160 163.1
[M+HCOO]- 351.19254 184.9
[M+CH3COO]- 365.20819 210.2
[M+Na-2H]- 327.16901 167.8
[M]+ 306.19379 171.5
[M]- 306.19489 171.5
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

No patent data available for this compound.