| SpectraBase Compound ID | CkSNiC9z2qJ |
|---|---|
| InChI | InChI=1S/C12H13NO4/c1-8(13(2)6-14)12(15)9-3-4-10-11(5-9)17-7-16-10/h3-6,8H,7H2,1-2H3 |
| InChIKey | YVKHXPOSFXEOTQ-UHFFFAOYSA-N |
| Mol Weight | 235.24 g/mol |
| Molecular Formula | C12H13NO4 |
| Exact Mass | 235.084458 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Bc8bzraRxvs |
|---|---|
| Name | Methylone form |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 235.084457899 u |
| Formula | C12H13NO4 |
| InChI | InChI=1S/C12H13NO4/c1-8(13(2)6-14)12(15)9-3-4-10-11(5-9)17-7-16-10/h3-6,8H,7H2,1-2H3 |
| InChIKey | YVKHXPOSFXEOTQ-UHFFFAOYSA-N |
| Molecular Weight | 235.239 g/mol |
| SMILES | C=1(C(C(N(C=O)C)C)=O)C=C2C(=CC1)OCO2 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.916271 |