CID 6464

Aprobarbital

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₃

SMILES

CC(C)C1(C(=O)NC(=O)NC1=O)CC=C

InChI

InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)

InChIKey

UORJNBVJVRLXMQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 18
References: 7037
Patents: 210.10045 Da
Monoisotopic Mass: 1.1
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]+	211.10773	145.6
[M+Na]+	233.08967	153.2
[M-H]-	209.09317	143.7
[M+NH4]+	228.13427	162.5
[M+K]+	249.06361	149.7
[M+H-H2O]+	193.09771	140.3
[M+HCOO]-	255.09865	160.2
[M+CH3COO]-	269.11430	182.5
[M+Na-2H]-	231.07512	147.5
[M]+	210.09990	141.3
[M]-	210.10100	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe