Dataset
![molecular Image]()
mass spectrometry (MS)
Chemical Info
| InChI | InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11) |
|---|---|
| SMILES | CC(=O)Nc1ccc(cc1)[N+](=O)[O-] |
| InChI Key | NQRLPDFELNCFHW-UHFFFAOYSA-N |
| Molecular Formula | C8H8N2O3 |
| Exact Mass | 180.161 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/NQRLPDFELNCFHW-UHFFFAOYSA-N/Mass |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/NQRLPDFELNCFHW-UHFFFAOYSA-N/Mass |
| Version | |
| Author | Nicolai Wippert |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T00:39:56.206762 |
| MetadataModified | 2024-09-07T14:29:04.763795 |
| MetadataPublished | 2018-06-20 |
| Field | Value |
|---|---|
| Measurement Technique | mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| MCULE-4712987402 | Mcule |
| 27678428 | eMolecules |
| 477225 | eMolecules |
| ZINC000016321384 | ZINC |
| CB1191136 | ChemicalBook |
| 9896 | Brenda |
| 4851 | Brenda |
| 50853 | Brenda |
| 133571 | Brenda |
| PH3B066365 | FDA SRS |
| VYZ | PDBe |
| 7691 | PubChem |
| 14794103 | PubChem: Thomson Pharma |
| SCHEMBL642700 | SureChEMBL |
| 68239-25-8 | ACToR |
| 104-04-1 | ACToR |
| CHEMBL131469 | ChEMBL |
| KOHBAM | CCDC |
| DTXSID5059290 | EPA CompTox Dashboard |
| The data in this table is sourced from UniChem at EBI. | |