| SpectraBase Compound ID | K2U7PjVoOHW |
|---|---|
| InChI | InChI=1S/C21H27NO3/c1-3-22(4-2)15-16-25-21-8-6-5-7-19(21)20(24)14-11-17-9-12-18(23)13-10-17/h5-10,12-13,23H,3-4,11,14-16H2,1-2H3 |
| InChIKey | OMTUZJOQGNFZQF-UHFFFAOYSA-N |
| Mol Weight | 341.45 g/mol |
| Molecular Formula | C21H27NO3 |
| Exact Mass | 341.199094 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4qvVLSLnPan |
|---|---|
| Name | Etafenone-m (ho-) isomer-1 P1165 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 341.199093730 u |
| Formula | C21H27NO3 |
| InChI | InChI=1S/C21H27NO3/c1-3-22(4-2)15-16-25-21-8-6-5-7-19(21)20(24)14-11-17-9-12-18(23)13-10-17/h5-10,12-13,23H,3-4,11,14-16H2,1-2H3 |
| InChIKey | OMTUZJOQGNFZQF-UHFFFAOYSA-N |
| Molecular Weight | 341.451 g/mol |
| SMILES | C=1C=C(C(=O)CCC2=CC=C(C=C2)O)C(OCCN(CC)CC)=CC1 |