CID 3033365

Barbituric acid, 5-benzyl-5-ethyl-1-methyl-2-thio-, sodium salt

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂S

SMILES

CCC1(C(=O)NC(=S)N(C1=O)C)CC2=CC=CC=C2

InChI

InChI=1S/C14H16N2O2S/c1-3-14(9-10-7-5-4-6-8-10)11(17)15-13(19)16(2)12(14)18/h4-8H,3,9H2,1-2H3,(H,15,17,19)

InChIKey

VPHWXWOPBMFLLL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 276.09326 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]+	277.100536	161.1
[M+Na]+	299.082478	169.7
[M-H]-	275.085984	163.8
[M+NH4]+	294.127083	176.7
[M+K]+	315.056418	164.0
[M+H-H2O]+	259.090520	154.1
[M+HCOO]-	321.091461	172.9
[M+CH3COO]-	335.107111	195.4
[M+Na-2H]-	297.067926	161.6
[M]+	276.09271142	160.1
[M]-	276.09380858	160.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.