| SpectraBase Compound ID | 2h27o5wXzpl |
|---|---|
| InChI | InChI=1S/C15H22N4O3/c1-9-6-5-7-10(8-9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h9-10H,5-8H2,1-4H3 |
| InChIKey | IIVPOHXPTVEOOE-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 | J03I75UDHdc |
|---|---|
| Name | Caffeine, 8-((3-methylcyclohexyl)oxy)- |
| 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/c1-9-6-5-7-10(8-9)22-14-16-12-11(17(14)2)13(20)19(4)15(21)18(12)3/h9-10H,5-8H2,1-4H3 |
| InChIKey | IIVPOHXPTVEOOE-UHFFFAOYSA-N |
| Molecular Weight | 306.366 g/mol |
| SMILES | C1(N(C(N(C=2N=C(N(C12)C)OC1CC(CCC1)C)C)=O)C)=O |