CID 55330

N-isopropylbarbitone

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₃

SMILES

CCC1(C(=O)NC(=O)N(C1=O)C(C)C)CC

InChI

InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(16)13(7(3)4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16)

InChIKey

AKBNYULNQSFESQ-UHFFFAOYSA-N

Compound name

5,5-diethyl-1-propan-2-yl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 226.13174 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.139016	149.0
[M+Na]+	249.120958	157.3
[M-H]-	225.124464	148.7
[M+NH4]+	244.165563	166.4
[M+K]+	265.094898	155.1
[M+H-H2O]+	209.129000	143.6
[M+HCOO]-	271.129941	164.7
[M+CH3COO]-	285.145591	190.1
[M+Na-2H]-	247.106406	150.4
[M]+	226.13119142	148.1
[M]-	226.13228858	148.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.