| SpectraBase Compound ID | 1iCtxA8EAak |
|---|---|
| InChI | InChI=1S/C17H27NO2S/c1-7-13-9-15(20-5)14(10-16(13)21-6)8-12(4)18-17(19)11(2)3/h9-12H,7-8H2,1-6H3,(H,18,19) |
| InChIKey | ZOJLWZISSLVQKW-UHFFFAOYSA-N |
| Mol Weight | 309.47 g/mol |
| Molecular Formula | C17H27NO2S |
| Exact Mass | 309.17625 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AIEyjVaoksp |
|---|---|
| Name | 5-Toet ibut |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 309.176250285 u |
| Formula | C17H27NO2S |
| InChI | InChI=1S/C17H27NO2S/c1-7-13-9-15(20-5)14(10-16(13)21-6)8-12(4)18-17(19)11(2)3/h9-12H,7-8H2,1-6H3,(H,18,19) |
| InChIKey | ZOJLWZISSLVQKW-UHFFFAOYSA-N |
| SMILES | C=1(C(=CC(=C(C1)SC)CC)OC)CC(NC(C(C)C)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879063 |