| SpectraBase Compound ID | Hq6XTQYdhnb |
|---|---|
| InChI | InChI=1S/C13H18N4O3/c1-15-9-10(16(2)13(19)17(3)11(9)18)14-12(15)20-8-6-4-5-7-8/h8H,4-7H2,1-3H3 |
| InChIKey | DBMKBAZKDMFYLG-UHFFFAOYSA-N |
| Mol Weight | 278.31 g/mol |
| Molecular Formula | C13H18N4O3 |
| Exact Mass | 278.13789 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EvggrPKKF0U |
|---|---|
| Name | Caffeine, 8-(cyclopentyloxy)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 278.137890453 u |
| Formula | C13H18N4O3 |
| InChI | InChI=1S/C13H18N4O3/c1-15-9-10(16(2)13(19)17(3)11(9)18)14-12(15)20-8-6-4-5-7-8/h8H,4-7H2,1-3H3 |
| InChIKey | DBMKBAZKDMFYLG-UHFFFAOYSA-N |
| SMILES | C1(N(C2=C(C(N1C)=O)N(C(=N2)OC1CCCC1)C)C)=O |