Dataset
![molecular Image]()
electron ionisation mass spectrometry (EI-MS)
Chemical Info
| InChI | InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11) |
|---|---|
| SMILES | CC(=O)Nc1ccc(cc1)Br |
| InChI Key | MSLICLMCQYQNPK-UHFFFAOYSA-N |
| Molecular Formula | C8H8BrNO |
| Exact Mass | 214.059 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/MSLICLMCQYQNPK-UHFFFAOYSA-N/Mass/EI.1 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/MSLICLMCQYQNPK-UHFFFAOYSA-N/Mass/EI.1 |
| Version | |
| Author | Nicolai Wippert |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-06T22:20:06.199594 |
| MetadataModified | 2024-09-07T14:14:04.596442 |
| MetadataPublished | 2016-11-17 |
| Field | Value |
|---|---|
| Measurement Technique | electron ionisation mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL59019 | ChEMBL |
| BRACTN | CCDC |
| 20242297 | NMRShiftDB |
| DTXSID6059283 | EPA CompTox Dashboard |
| ZINC000000149704 | ZINC |
| J37.694I | Nikkaji |
| 103-88-8 | ACToR |
| 4KB44F25A3 | FDA SRS |
| IJX | PDBe |
| SCHEMBL9674 | SureChEMBL |
| 15900114 | PubChem: Thomson Pharma |
| 126683 | Brenda |
| 128790 | Brenda |
| CB6483098 | ChemicalBook |
| 145743 | Brenda |
| 145744 | Brenda |
| 7683 | PubChem |
| MCULE-6298046548 | Mcule |
| 484263 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |