| SpectraBase Compound ID | JyvLnCZSR0M |
|---|---|
| InChI | InChI=1S/C15H22N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-10-8-6-4-5-7-9-10/h10H,4-9H2,1-3H3 |
| InChIKey | ZDVVOJQIAFYYLU-UHFFFAOYSA-N |
| Mol Weight | 306.37 g/mol |
| Molecular Formula | C15H22N4O3 |
| Exact Mass | 306.169191 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B2vZLJq0Hl |
|---|---|
| Name | Caffeine, 8-(cycloheptyloxy)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 306.169190581 u |
| Formula | C15H22N4O3 |
| InChI | InChI=1S/C15H22N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-10-8-6-4-5-7-9-10/h10H,4-9H2,1-3H3 |
| InChIKey | ZDVVOJQIAFYYLU-UHFFFAOYSA-N |
| Molecular Weight | 306.366 g/mol |
| SMILES | C1(CCCCCC1)OC1=NC=2N(C(=O)N(C(C2N1C)=O)C)C |