| SpectraBase Compound ID | 2RyGkFmq4LD |
|---|---|
| InChI | InChI=1S/C12H13NOS/c1-2-8-15-12-9-11(13-14-12)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3 |
| InChIKey | LLMZMKPUNYQVOC-UHFFFAOYSA-N |
| Mol Weight | 219.3 g/mol |
| Molecular Formula | C12H13NOS |
| Exact Mass | 219.071785 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H6ICWYCqhLw |
|---|---|
| Name | 3-Phenyl-5-(propylthio)isoxazole |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 219.071785216 u |
| Formula | C12H13NOS |
| InChI | InChI=1S/C12H13NOS/c1-2-8-15-12-9-11(13-14-12)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3 |
| InChIKey | LLMZMKPUNYQVOC-UHFFFAOYSA-N |
| Molecular Weight | 219.302 g/mol |
| SMILES | C1(=NOC(=C1)SCCC)C=1C=CC=CC1 |