![8-[Trans-4-methylcyclohexyloxy]carffeine](/api/spectrum/LjlvRkvPdbd/structure.png?h=300&w=458 "8-[Trans-4-methylcyclohexyloxy]carffeine")
| SpectraBase Compound ID | GR9tQ5Yg1JD |
|---|---|
| InChI | InChI=1S/C15H22N4O3/c1-9-5-7-10(8-6-9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h9-10H,5-8H2,1-4H3 |
| InChIKey | CTXYKWGQHYADKR-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 | LjlvRkvPdbd |
|---|---|
| Name | 8-[Trans-4-methylcyclohexyloxy]carffeine |
| 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/c1-9-5-7-10(8-6-9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h9-10H,5-8H2,1-4H3 |
| InChIKey | CTXYKWGQHYADKR-UHFFFAOYSA-N |
| Molecular Weight | 306.366 g/mol |
| SMILES | C1(N(C(C2=C(N1C)N=C(N2C)OC1CCC(CC1)C)=O)C)=O |