Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H
SMILES	Oc1ccc(cc1)c1nc2c(s1)cccc2
InChI Key	ODMDLCWSMSFWCW-UHFFFAOYSA-N
Molecular Formula	C13H9NOS
Exact Mass	227.282 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/ODMDLCWSMSFWCW-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/ODMDLCWSMSFWCW-UHFFFAOYSA-N/CHMO0000470
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:35:15.480445
MetadataModified	2024-09-07T17:10:40.782446
MetadataPublished	2020-02-28

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD011761	ProbesDrugs
14916879	PubChem: Thomson Pharma
SCHEMBL1346937	SureChEMBL
6265-55-0	ACToR
MCULE-9856052382	Mcule
ZAMQOT	CCDC
J588.889A	Nikkaji
ZINC000013130213	ZINC
33932	BindingDB
CB1126923	ChemicalBook
95745	PubChem
CHEMBL47875	ChEMBL
1560988	eMolecules
The data in this table is sourced from UniChem at EBI.