CID 3032373

Thiobutabarbital

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₂S

SMILES

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

InChI

InChI=1S/C10H16N2O2S/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

IDELNEDBPWKHGK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 140
References: 2797
Patents: 228.09325 Da
Monoisotopic Mass: 2.2
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]+	229.10053	149.5
[M+Na]+	251.08247	156.6
[M-H]-	227.08597	147.4
[M+NH4]+	246.12707	166.3
[M+K]+	267.05641	152.2
[M+H-H2O]+	211.09051	144.5
[M+HCOO]-	273.09145	158.4
[M+CH3COO]-	287.10710	185.0
[M+Na-2H]-	249.06792	148.6
[M]+	228.09270	146.8
[M]-	228.09380	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe