Dataset

Tioclomarol

This MassBank record with Accession MSBNK-Waters-WA002585 contains the MS mass spectrum of Tioclomarol with the InChIkey WRGOVNKNTPWHLZ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
SMILES Clc(c4)ccc(c4)C(O)CC(c(c3)sc(Cl)c3)C(C(=O)1)=C(O)c(c2)c(ccc2)O1
InChI Key WRGOVNKNTPWHLZ-UHFFFAOYSA-N
Molecular Formula C22H16Cl2O4S
Exact Mass 446.015 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002585
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:59.910657
MetadataModified 2024-01-11T22:50:00.066212
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB13451 DrugBank
54708299 PubChem
SCHEMBL43646 SureChEMBL
14759704 PubChem: Thomson Pharma
CHEMBL2105401 ChEMBL
PD072476 ProbesDrugs
22619-35-8 ACToR
DTXSID80875354 EPA CompTox Dashboard
TIOCLOMAROL rxnorm
E5B7C16LFK FDA SRS
2674 DrugCentral
135730 ChEBI
J11.490A Nikkaji
The data in this table is sourced from UniChem at EBI.