CID 3033345

Barbituric acid, 5-(1-cyclohexenyl)-1,5-dimethyl-2-thio-, sodium salt

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂S

SMILES

CC1(C(=O)NC(=S)N(C1=O)C)C2=CCCCC2

InChI

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

InChIKey

NJNWLKGRTSAJLS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 252.09325 Da
Monoisotopic Mass: 2.1
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	155.8
[M+Na]+	275.082468	163.1
[M-H]-	251.085974	158.0
[M+NH4]+	270.127073	172.1
[M+K]+	291.056408	158.4
[M+H-H2O]+	235.090510	149.2
[M+HCOO]-	297.091451	165.3
[M+CH3COO]-	311.107101	190.3
[M+Na-2H]-	273.067916	155.3
[M]+	252.09270142	151.3
[M]-	252.09379858	151.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.