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

7
Annotation Hits: 1493
References: 26959
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	138.6
[M+Na]+	207.07402	147.0
[M-H]-	183.07752	137.0
[M+NH4]+	202.11862	156.7
[M+K]+	223.04796	144.1
[M+H-H2O]+	167.08206	133.4
[M+HCOO]-	229.08300	154.7
[M+CH3COO]-	243.09865	176.4
[M+Na-2H]-	205.05947	142.6
[M]+	184.08425	134.9
[M]-	184.08535	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe