CID 3033466

Barbituric acid, 5-ethyl-5-(1-cyclohexen-1-yl)-2-thio-, sodium salt

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂S

SMILES

CCC1(C(=O)NC(=S)NC1=O)C2=CCCCC2

InChI

InChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)

InChIKey

YOACNMNKMBYTSI-UHFFFAOYSA-N

Compound name

5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.09325 Da
Monoisotopic Mass: 2.4
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]+	253.100526	157.0
[M+Na]+	275.082468	163.1
[M-H]-	251.085974	157.5
[M+NH4]+	270.127073	172.4
[M+K]+	291.056408	157.5
[M+H-H2O]+	235.090510	150.5
[M+HCOO]-	297.091451	165.1
[M+CH3COO]-	311.107101	186.6
[M+Na-2H]-	273.067916	156.8
[M]+	252.09270142	150.3
[M]-	252.09379858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe