CID 2294

Barbital

Structural Information

Molecular Formula

C₈H₁₂N₂O₃

SMILES

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

InChI

InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

InChIKey

FTOAOBMCPZCFFF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1493
References: 24316
Patents: 184.0848 Da
Monoisotopic Mass: 0.6
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]+	185.09208	141.0
[M+Na]+	207.07402	150.8
[M+NH4]+	202.11862	147.7
[M+K]+	223.04796	144.8
[M-H]-	183.07752	138.9
[M+Na-2H]-	205.05947	144.3
[M]+	184.08425	141.5
[M]-	184.08535	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe