Dataset
![molecular Image]()
attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
Chemical Info
| InChI | InChI=1S/C9H12S/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
|---|---|
| SMILES | CCCSc1ccccc1 |
| InChI Key | NWYDLOBJQIJDGH-UHFFFAOYSA-N |
| Molecular Formula | C9H12S |
| Exact Mass | 152.257 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/NWYDLOBJQIJDGH-UHFFFAOYSA-N/CHMO0000763 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/NWYDLOBJQIJDGH-UHFFFAOYSA-N/CHMO0000763 |
| Version | |
| Author | Susanne Moser |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T05:48:42.022559 |
| MetadataModified | 2024-09-07T21:24:01.901660 |
| MetadataPublished | 2022-02-02 |
| Field | Value |
|---|---|
| Measurement Technique | attenuated total reflectance Fourier transform infrared spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| SCHEMBL575835 | SureChEMBL |
| 109472 | Brenda |
| 150474 | Brenda |
| 73804 | Brenda |
| 109288 | Brenda |
| 13407 | PubChem |
| ZINC000001704961 | ZINC |
| DTXSID60236328 | EPA CompTox Dashboard |
| J100.045D | Nikkaji |
| 14793880 | PubChem: Thomson Pharma |
| 874-79-3 | ACToR |
| The data in this table is sourced from UniChem at EBI. | |