CID 3608

Hexobarbital

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2

InChI

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

InChIKey

UYXAWHWODHRRMR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 2513
References: 9199
Patents: 236.11609 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]+	237.12337	153.0
[M+Na]+	259.10531	160.3
[M-H]-	235.10881	155.4
[M+NH4]+	254.14991	169.4
[M+K]+	275.07925	157.1
[M+H-H2O]+	219.11335	145.8
[M+HCOO]-	281.11429	167.8
[M+CH3COO]-	295.12994	188.7
[M+Na-2H]-	257.09076	155.2
[M]+	236.11554	147.6
[M]-	236.11664	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe