Dataset
![molecular Image]()
mass spectrometry (MS)
Chemical Info
| 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/CHMO0000470.1 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/XBHOUXSGHYZCNH-UHFFFAOYSA-N/CHMO0000470.1 |
| Version | |
| Author | Simone Gräßle |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T02:35:50.671043 |
| MetadataModified | 2024-09-07T17:11:20.656416 |
| MetadataPublished | 2020-02-28 |
| Field | Value |
|---|---|
| Measurement Technique | mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL2272273 | ChEMBL |
| 20146172 | NMRShiftDB |
| MCULE-1799985143 | Mcule |
| SCHEMBL94005 | SureChEMBL |
| VAVDON | CCDC |
| J25.695A | Nikkaji |
| 13439 | PubChem |
| 883-93-2 | ACToR |
| 15220222 | PubChem: Thomson Pharma |
| FO573G4BGT | FDA SRS |
| DTXSID80236946 | EPA CompTox Dashboard |
| ZINC000000120000 | ZINC |
| 489774 | eMolecules |
| 151025 | Brenda |
| CB5782288 | ChemicalBook |
| The data in this table is sourced from UniChem at EBI. | |