CID 160461

3'-oxohexobarbital

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₄

SMILES

CC1(C(=O)NC(=O)N(C1=O)C)C2=CC(=O)CCC2

InChI

InChI=1S/C12H14N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6H,3-5H2,1-2H3,(H,13,16,18)

InChIKey

JLDHHLBFGIBRGN-UHFFFAOYSA-N

Compound name

1,5-dimethyl-5-(3-oxocyclohexen-1-yl)-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 5
Patents: 250.09535 Da
Monoisotopic Mass: -0.1
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]+	251.10263	156.6
[M+Na]+	273.08457	167.6
[M+NH4]+	268.12917	163.3
[M+K]+	289.05851	161.2
[M-H]-	249.08807	156.8
[M+Na-2H]-	271.07002	161.0
[M]+	250.09480	157.9
[M]-	250.09590	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe