Dataset
![molecular Image]()
1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
Chemical Info
| InChI | InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H |
|---|---|
| SMILES | C#Cc1ccccn1 |
| InChI Key | NHUBNHMFXQNNMV-UHFFFAOYSA-N |
| Molecular Formula | C7H5N |
| Exact Mass | 103.121 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/NHUBNHMFXQNNMV-UHFFFAOYSA-N/CHMO0001146 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/NHUBNHMFXQNNMV-UHFFFAOYSA-N/CHMO0001146 |
| Version | |
| Author | Helena Šimek Tosino |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T03:11:18.773190 |
| MetadataModified | 2024-09-08T03:11:18.773195 |
| MetadataPublished | 2024-03-20 |
| Field | Value |
|---|---|
| Measurement Technique | 1H–13C heteronuclear single quantum coherence |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 511477 | eMolecules |
| MCULE-7352511856 | Mcule |
| KIDPET | CCDC |
| J208.488K | Nikkaji |
| 20027620 | NMRShiftDB |
| 137268 | PubChem |
| 15146407 | PubChem: Thomson Pharma |
| SCHEMBL211092 | SureChEMBL |
| CHEMBL5201133 | ChEMBL |
| 1945-84-2 | ACToR |
| ZINC000002390334 | ZINC |
| DTXSID40173085 | EPA CompTox Dashboard |
| CB5680472 | ChemicalBook |
| The data in this table is sourced from UniChem at EBI. | |