CID 2479

Butabarbital

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₃

SMILES

CCC(C)C1(C(=O)NC(=O)NC1=O)CC

InChI

InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

InChIKey

ZRIHAIZYIMGOAB-UHFFFAOYSA-N

Compound name

5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 23
References: 13572
Patents: 212.11609 Da
Monoisotopic Mass: 1.6
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]+	213.12337	147.0
[M+Na]+	235.10531	154.4
[M-H]-	211.10881	145.2
[M+NH4]+	230.14991	164.0
[M+K]+	251.07925	151.5
[M+H-H2O]+	195.11335	141.7
[M+HCOO]-	257.11429	161.5
[M+CH3COO]-	271.12994	183.3
[M+Na-2H]-	233.09076	148.9
[M]+	212.11554	143.5
[M]-	212.11664	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe