| SpectraBase Compound ID | 9inDl96hgak |
|---|---|
| InChI | InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3/t11-,12+,13? |
| InChIKey | OZKTVDIYALBSMA-FUNVUKJBSA-N |
| Mol Weight | 291.35 g/mol |
| Molecular Formula | C16H21NO4 |
| Exact Mass | 291.147058 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5g8bvFEWVnN |
|---|---|
| Name | Phyllalbine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 291.147058156 u |
| Formula | C16H21NO4 |
| InChI | InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3/t11-,12+,13? |
| InChIKey | OZKTVDIYALBSMA-FUNVUKJBSA-N |
| SMILES | CN1[C@@]2(CC[C@]1(CC(C2)OC(C=1C=CC(=C(C1)OC)O)=O)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.961444 |