CID 5838

Cyclobarbital

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2

InChI

InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)

InChIKey

WTYGAUXICFETTC-UHFFFAOYSA-N

Compound name

5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 32
References: 3536
Patents: 236.11609 Da
Monoisotopic Mass: 1.8
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]+	237.12337	154.7
[M+Na]+	259.10531	160.7
[M-H]-	235.10881	155.3
[M+NH4]+	254.14991	170.0
[M+K]+	275.07925	156.5
[M+H-H2O]+	219.11335	147.4
[M+HCOO]-	281.11429	168.0
[M+CH3COO]-	295.12994	185.1
[M+Na-2H]-	257.09076	157.0
[M]+	236.11554	147.0
[M]-	236.11664	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe