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]+ 267.170336 160.6
[M+Na]+ 289.152278 167.9
[M-H]- 265.155784 159.8
[M+NH4]+ 284.196883 176.3
[M+K]+ 305.126218 164.4
[M+H-H2O]+ 249.160320 154.7
[M+HCOO]- 311.161261 175.5
[M+CH3COO]- 325.176911 198.3
[M+Na-2H]- 287.137726 160.5
[M]+ 266.16251142 160.1
[M]- 266.16360858 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.