CID 127397

N-allylpentobarbital

Structural Information

Molecular Formula
C14H22N2O3
SMILES
CCCC(C)C1(C(=O)NC(=O)N(C1=O)CC=C)CC
InChI
InChI=1S/C14H22N2O3/c1-5-8-10(4)14(7-3)11(17)15-13(19)16(9-6-2)12(14)18/h6,10H,2,5,7-9H2,1,3-4H3,(H,15,17,19)
InChIKey
BBAWGSLXDGRZSD-UHFFFAOYSA-N
Compound name
5-ethyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.16306 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.17034 160.6
[M+Na]+ 289.15228 167.9
[M-H]- 265.15578 159.8
[M+NH4]+ 284.19688 176.3
[M+K]+ 305.12622 164.4
[M+H-H2O]+ 249.16032 154.7
[M+HCOO]- 311.16126 175.5
[M+CH3COO]- 325.17691 198.3
[M+Na-2H]- 287.13773 160.5
[M]+ 266.16251 160.1
[M]- 266.16361 160.1
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.