CID 2194

Anethole trithione

Structural Information

Molecular Formula

C₁₀H₈OS₃

SMILES

COC1=CC=C(C=C1)C2=CC(=S)SS2

InChI

InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3

InChIKey

KYLIZBIRMBGUOP-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)dithiole-3-thione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 125
References: 2519
Patents: 239.97372 Da
Monoisotopic Mass: 2.8
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]+	240.98100	147.4
[M+Na]+	262.96294	159.0
[M-H]-	238.96644	154.5
[M+NH4]+	258.00754	167.9
[M+K]+	278.93688	152.2
[M+H-H2O]+	222.97098	142.5
[M+HCOO]-	284.97192	157.7
[M+CH3COO]-	298.98757	160.5
[M+Na-2H]-	260.94839	147.0
[M]+	239.97317	150.3
[M]-	239.97427	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe