CID 3033304

Sodium n-butylethyl thiobarbiturate

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₂S

SMILES

CCCCC1(C(=O)NC(=S)NC1=O)CC

InChI

InChI=1S/C10H16N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)

InChIKey

GRNZOXPRBXDLPY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.09325 Da
Monoisotopic Mass: 2.3
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	149.8
[M+Na]+	251.08247	157.1
[M-H]-	227.08597	147.6
[M+NH4]+	246.12707	166.6
[M+K]+	267.05641	152.2
[M+H-H2O]+	211.09051	144.5
[M+HCOO]-	273.09145	159.7
[M+CH3COO]-	287.10710	184.1
[M+Na-2H]-	249.06792	149.9
[M]+	228.09270	147.5
[M]-	228.09380	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe