Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H
SMILES	[O-][N+](=O)c1ccc(cc1)c1nc2c(s1)cccc2
InChI Key	KEJBDGQLLLLBGE-UHFFFAOYSA-N
Molecular Formula	C13H8N2O2S
Exact Mass	256.280 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KEJBDGQLLLLBGE-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source	https://www.chemotion-repository.net/inchikey/KEJBDGQLLLLBGE-UHFFFAOYSA-N/CHMO0000470.1
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:39:11.697468
MetadataModified	2024-09-07T17:15:52.598766
MetadataPublished	2020-02-28

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL477841	ChEMBL
1315337	eMolecules
MCULE-4172655570	Mcule
SCHEMBL1992041	SureChEMBL
15641034	PubChem: Thomson Pharma
827500	PubChem
50479682	BindingDB
ZINC000000347968	ZINC
DTXSID90356629	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.