| SpectraBase Compound ID | 1rHSWN8S38D |
|---|---|
| InChI | InChI=1S/C12H15NO3/c1-3-13-8(2)11(14)9-5-4-6-10-12(9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3 |
| InChIKey | QJADLMNXVWSLDV-UHFFFAOYSA-N |
| Mol Weight | 221.26 g/mol |
| Molecular Formula | C12H15NO3 |
| Exact Mass | 221.105193 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 6XBDdKDy7N |
|---|---|
| Name | 2,3-Ethylone isomer |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 221.105193344 u |
| Formula | C12H15NO3 |
| InChI | InChI=1S/C12H15NO3/c1-3-13-8(2)11(14)9-5-4-6-10-12(9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3 |
| InChIKey | QJADLMNXVWSLDV-UHFFFAOYSA-N |
| Molecular Weight | 221.256 g/mol |
| SMILES | N(C(C(C1=C2OCOC2=CC=C1)=O)C)CC |
| Spectrum/Structure Validation Score (Raman) | 0.784851 |