Dataset
![molecular Image]()
electron ionisation mass spectrometry (EI-MS)
Chemical Info
| InChI | InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H |
|---|---|
| SMILES | O=C1C=CC(=O)c2c1c(O)ccc2O |
| InChI Key | RQNVIKXOOKXAJQ-UHFFFAOYSA-N |
| Molecular Formula | C10H6O4 |
| Exact Mass | 190.152 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/RQNVIKXOOKXAJQ-UHFFFAOYSA-N/Mass/EI |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/RQNVIKXOOKXAJQ-UHFFFAOYSA-N/Mass/EI |
| Version | |
| Author | Tim Wezeman |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T00:05:19.492470 |
| MetadataModified | 2024-09-07T13:33:57.844210 |
| MetadataPublished | 2014-05-27 |
| Field | Value |
|---|---|
| Measurement Technique | electron ionisation mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 502786 | eMolecules |
| CHEMBL274056 | ChEMBL |
| MTBLC28849 | Metabolights |
| 18156 | Brenda |
| 108485 | Brenda |
| 87359 | Brenda |
| 5918 | Brenda |
| 166651 | Brenda |
| S9IX5I5C0K | FDA SRS |
| CB8194974 | ChemicalBook |
| 50060898 | BindingDB |
| ZINC000000901191 | ZINC |
| DTXSID00197161 | EPA CompTox Dashboard |
| HY-N7526 | MedChemExpress |
| J12.362E | Nikkaji |
| HMDB0255448 | Human Metabolome Database |
| 20050505 | NMRShiftDB |
| 28849 | ChEBI |
| DHNAPH | CCDC |
| 15195312 | PubChem: Thomson Pharma |
| 10141 | PubChem |
| PD119876 | ProbesDrugs |
| 475-38-7 | ACToR |
| SCHEMBL149279 | SureChEMBL |
| The data in this table is sourced from UniChem at EBI. | |