CID 48794

Barbituric acid, 5-ethyl-5-(1-methyl-1-ethylpropynyl)-, sodium salt

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

CCC1(C(=O)NC(=O)NC1=O)C(C)(CC)C#C

InChI

InChI=1S/C12H16N2O3/c1-5-11(4,6-2)12(7-3)8(15)13-10(17)14-9(12)16/h1H,6-7H2,2-4H3,(H2,13,14,15,16,17)

InChIKey

PZFQRORITBMMSS-UHFFFAOYSA-N

Compound name

5-ethyl-5-(3-methylpent-1-yn-3-yl)-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.11609 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]+	237.123366	153.7
[M+Na]+	259.105308	162.9
[M-H]-	235.108814	150.9
[M+NH4]+	254.149913	167.8
[M+K]+	275.079248	158.3
[M+H-H2O]+	219.113350	142.6
[M+HCOO]-	281.114291	162.2
[M+CH3COO]-	295.129941	194.7
[M+Na-2H]-	257.090756	155.9
[M]+	236.11554142	145.3
[M]-	236.11663858	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe