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
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. |