Dataset
![molecular Image]()
mass spectrometry (MS)
Chemical Info
| InChI | InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11) |
|---|---|
| SMILES | CC(=O)Nc1ccccc1C |
| InChI Key | BPEXTIMJLDWDTL-UHFFFAOYSA-N |
| Molecular Formula | C9H11NO |
| Exact Mass | 149.190 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/BPEXTIMJLDWDTL-UHFFFAOYSA-N/Mass |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/BPEXTIMJLDWDTL-UHFFFAOYSA-N/Mass |
| Version | |
| Author | Nicolai Wippert |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T00:39:02.136935 |
| MetadataModified | 2024-09-07T14:27:43.769090 |
| MetadataPublished | 2018-06-05 |
| Field | Value |
|---|---|
| Measurement Technique | mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 20055517 | NMRShiftDB |
| 8443 | PubChem |
| MCULE-6798591484 | Mcule |
| 189137 | ChEBI |
| 717803 | eMolecules |
| 69696 | Brenda |
| CB5746022 | ChemicalBook |
| 145732 | Brenda |
| 425I3L2A81 | FDA SRS |
| 120-66-1 | ACToR |
| 16275619 | PubChem: Thomson Pharma |
| SCHEMBL96123 | SureChEMBL |
| CHEMBL1568309 | ChEMBL |
| DTXSID1024413 | EPA CompTox Dashboard |
| REZRIY | CCDC |
| J5.330I | Nikkaji |
| ZINC000000142826 | ZINC |
| The data in this table is sourced from UniChem at EBI. | |