| SpectraBase Compound ID | JU8zumkp9I9 |
|---|---|
| InChI | InChI=1S/C16H24N4O3/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)23-11-9-7-5-4-6-8-10-11/h11H,4-10H2,1-3H3 |
| InChIKey | JMLUAIWHQVFPCM-UHFFFAOYSA-N |
| Mol Weight | 320.39 g/mol |
| Molecular Formula | C16H24N4O3 |
| Exact Mass | 320.184841 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KkDuXo8btyK |
|---|---|
| Name | 8-Cyclooctanyloxy-carffeine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 320.184840646 u |
| Formula | C16H24N4O3 |
| InChI | InChI=1S/C16H24N4O3/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)23-11-9-7-5-4-6-8-10-11/h11H,4-10H2,1-3H3 |
| InChIKey | JMLUAIWHQVFPCM-UHFFFAOYSA-N |
| Molecular Weight | 320.393 g/mol |
| SMILES | C1(N(C(C2=C(N1C)N=C(N2C)OC1CCCCCCC1)=O)C)=O |