CID 5475153

5-(2-butenyl)-5-ethyl-2-thiobarbituric acid sodium salt

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂S

SMILES

CCC1(C(=O)NC(=S)NC1=O)C/C=C/C

InChI

InChI=1S/C10H14N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3,5H,4,6H2,1-2H3,(H2,11,12,13,14,15)/b5-3+

InChIKey

QCXQHOFJDTZLMI-HWKANZROSA-N

Compound name

5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 226.0776 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]+	227.084876	149.0
[M+Na]+	249.066818	156.8
[M-H]-	225.070324	146.9
[M+NH4]+	244.111423	165.9
[M+K]+	265.040758	151.2
[M+H-H2O]+	209.074860	143.9
[M+HCOO]-	271.075801	159.2
[M+CH3COO]-	285.091451	182.6
[M+Na-2H]-	247.052266	149.1
[M]+	226.07705142	146.0
[M]-	226.07814858	146.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.