Metabolite 4-Hydroxy-anethorithion (ATX)

Name

4-Hydroxy-anethorithion (ATX)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

P3SE9K2LHV

CAS number

Not Available

Weight

Average: 226.33
Monoisotopic: 225.958078335

Chemical Formula

C₉H₆OS₃

InChI Key

IWBBKLMHAILHAR-UHFFFAOYSA-N

InChI

InChI=1S/C9H6OS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5,10H

IUPAC Name

5-(4-hydroxyphenyl)-3H-1,2-dithiole-3-thione

SMILES

OC1=CC=C(C=C1)C1=CC(=S)SS1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-e8fded134bd137cde400
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-2090000000-e015556868915b90d2b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-5392e1f3733d9411260e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0490000000-d42560aee11f2c3539d6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ot-0910000000-32790f2d6e9405274bb9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-0900000000-439b8a475d443aba4cb1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	144.11232	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.50787	predicted	DeepCCS 1.0 (2019)
[M+Na]+	153.74605	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties