Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
SMILES c1ccc(cc1)c1nc2c(s1)cccc2
InChI Key XBHOUXSGHYZCNH-UHFFFAOYSA-N
Molecular Formula C13H9NS
Exact Mass 211.282 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XBHOUXSGHYZCNH-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/XBHOUXSGHYZCNH-UHFFFAOYSA-N/CHMO0000470
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T02:35:53.752963
MetadataModified 2024-09-07T17:11:29.234979
MetadataPublished 2020-02-28
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
13439 PubChem
883-93-2 ACToR
15220222 PubChem: Thomson Pharma
FO573G4BGT FDA SRS
MCULE-1799985143 Mcule
CHEMBL2272273 ChEMBL
20146172 NMRShiftDB
SCHEMBL94005 SureChEMBL
151025 Brenda
VAVDON CCDC
J25.695A Nikkaji
ZINC000000120000 ZINC
DTXSID80236946 EPA CompTox Dashboard
489774 eMolecules
CB5782288 ChemicalBook
The data in this table is sourced from UniChem at EBI.