Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.14272/KEJBDGQLLLLBGE-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/KEJBDGQLLLLBGE-UHFFFAOYSA-N/CHMO0000470
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T02:39:02.451666
MetadataModified 2024-09-07T17:16:01.262564
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.