| SpectraBase Compound ID | KnkFyBNT34M |
|---|---|
| InChI | InChI=1S/C21H44S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(5-2)22-3/h21H,4-20H2,1-3H3 |
| InChIKey | MJWSKDWLJDBHGH-UHFFFAOYSA-N |
| Mol Weight | 328.6 g/mol |
| Molecular Formula | C21H44S |
| Exact Mass | 328.316373 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AtjKglILZYk |
|---|---|
| Name | 3-Methylthioicosane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 328.316372591 u |
| Formula | C21H44S |
| InChI | InChI=1S/C21H44S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(5-2)22-3/h21H,4-20H2,1-3H3 |
| InChIKey | MJWSKDWLJDBHGH-UHFFFAOYSA-N |
| Molecular Weight | 328.643 g/mol |
| SMILES | C(CCCCCCCCCCCCCCC)CC(CC)SC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.934577 |