![[3]Staffane-3-carboxylic acid](/api/spectrum/38WUpjAupnf/structure.png?h=300&w=458 "[3]Staffane-3-carboxylic acid")
| SpectraBase Compound ID | LEVoHLpUkN8 |
|---|---|
| InChI | InChI=1S/C16H20O2/c17-11(18)12-4-14(5-12,6-12)16-7-15(8-16,9-16)13-1-10(2-13)3-13/h10H,1-9H2,(H,17,18) |
| InChIKey | XHXRGFCKFBDTQA-UHFFFAOYSA-N |
| Mol Weight | 244.33 g/mol |
| Molecular Formula | C16H20O2 |
| Exact Mass | 244.14633 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 38WUpjAupnf |
|---|---|
| Name | [3]Staffane-3-carboxylic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 244.146329882 u |
| Formula | C16H20O2 |
| InChI | InChI=1S/C16H20O2/c17-11(18)12-4-14(5-12,6-12)16-7-15(8-16,9-16)13-1-10(2-13)3-13/h10H,1-9H2,(H,17,18) |
| InChIKey | XHXRGFCKFBDTQA-UHFFFAOYSA-N |
| Molecular Weight | 244.334 g/mol |
| SMILES | C12(C34CC(C4)(C45CC(C5)C4)C3)CC(C2)(C(=O)O)C1 |