Dataset
![molecular Image]()
mass spectrometry (MS)
Chemical Info
| InChI | InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12) |
|---|---|
| SMILES | N#Cc1ccc(cc1)NC(=O)C |
| InChI Key | UFKRTEWFEYWIHD-UHFFFAOYSA-N |
| Molecular Formula | C9H8N2O |
| Exact Mass | 160.173 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/UFKRTEWFEYWIHD-UHFFFAOYSA-N/Mass |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/UFKRTEWFEYWIHD-UHFFFAOYSA-N/Mass |
| Version | |
| Author | Nicolai Wippert |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T00:40:41.325640 |
| MetadataModified | 2024-09-07T14:30:13.621999 |
| MetadataPublished | 2018-06-25 |
| Field | Value |
|---|---|
| Measurement Technique | mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| S0P | PDBe |
| 194990 | ChEBI |
| KOHXAI | CCDC |
| J79.135K | Nikkaji |
| DTXSID20189225 | EPA CompTox Dashboard |
| ZINC000000127805 | ZINC |
| 16410621 | PubChem: Thomson Pharma |
| 35704-19-9 | ACToR |
| SCHEMBL1344408 | SureChEMBL |
| CB0715364 | ChemicalBook |
| 484729 | eMolecules |
| MCULE-6501152221 | Mcule |
| 37256 | PubChem |
| 20035831 | NMRShiftDB |
| The data in this table is sourced from UniChem at EBI. | |