| SpectraBase Compound ID | LhDdVqK8g8w |
|---|---|
| InChI | InChI=1S/C12H13NO3S/c1-8(14)16-6-9-7-17-12(13-9)10-4-2-3-5-11(10)15/h2-5,9,15H,6-7H2,1H3 |
| InChIKey | FIPGVABXXLOJLK-UHFFFAOYSA-N |
| Mol Weight | 251.3 g/mol |
| Molecular Formula | C12H13NO3S |
| Exact Mass | 251.061614 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 91MD68WLmta |
|---|---|
| Name | o-Acetyl-aerugine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 251.061614454 u |
| Formula | C12H13NO3S |
| InChI | InChI=1S/C12H13NO3S/c1-8(14)16-6-9-7-17-12(13-9)10-4-2-3-5-11(10)15/h2-5,9,15H,6-7H2,1H3 |
| InChIKey | FIPGVABXXLOJLK-UHFFFAOYSA-N |
| Molecular Weight | 251.300 g/mol |
| SMILES | C1(=NC(COC(=O)C)CS1)C=1C(O)=CC=CC1 |