CID 68416

Brallobarbital

Structural Information

Molecular Formula

C₁₀H₁₁BrN₂O₃

SMILES

C=CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br

InChI

InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)

InChIKey

DYODAJAEQDVYFX-UHFFFAOYSA-N

Compound name

5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 1021
Patents: 285.9953 Da
Monoisotopic Mass: 1.5
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]+	287.002576	149.7
[M+Na]+	308.984518	160.4
[M-H]-	284.988024	150.5
[M+NH4]+	304.029123	167.1
[M+K]+	324.958458	147.1
[M+H-H2O]+	268.992560	150.2
[M+HCOO]-	330.993501	162.6
[M+CH3COO]-	345.009151	191.7
[M+Na-2H]-	306.969966	153.2
[M]+	285.99475142	163.7
[M]-	285.99584858	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe