Dataset
![molecular Image]()
electron ionisation mass spectrometry (EI-MS)
Chemical Info
| InChI | InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15) |
|---|---|
| SMILES | OC(=O)CCCNC(=O)OCc1ccccc1 |
| InChI Key | STQMDRQJSNKUAW-UHFFFAOYSA-N |
| Molecular Formula | C12H15NO4 |
| Exact Mass | 237.252 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/STQMDRQJSNKUAW-UHFFFAOYSA-N/Mass/EI |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/STQMDRQJSNKUAW-UHFFFAOYSA-N/Mass/EI |
| Version | |
| Author | Carmen Cardenal |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-06T23:37:19.752598 |
| MetadataModified | 2024-09-07T12:52:21.301634 |
| MetadataPublished | 2014-05-27 |
| Field | Value |
|---|---|
| Measurement Technique | electron ionisation mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL1556967 | ChEMBL |
| 1012181 | eMolecules |
| ZINC000082058967 | ZINC |
| CB2166740 | ChemicalBook |
| DTXSID10199055 | EPA CompTox Dashboard |
| 5105-78-2 | ACToR |
| SCHEMBL319161 | SureChEMBL |
| 14823072 | PubChem: Thomson Pharma |
| 21184 | PubChem |
| J77.575D | Nikkaji |
| MCULE-6576355211 | Mcule |
| The data in this table is sourced from UniChem at EBI. | |