| SpectraBase Compound ID | AvzgZZJ7awn |
|---|---|
| InChI | InChI=1S/C11H13NO3S2/c1-9-2-4-11(5-3-9)17(14,15)7-10(13)6-16-8-12/h2-5,10,13H,6-7H2,1H3 |
| InChIKey | TWGYXZNOXQASKF-UHFFFAOYSA-N |
| Mol Weight | 271.35 g/mol |
| Molecular Formula | C11H13NO3S2 |
| Exact Mass | 271.033686 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | D350eCSTL3a |
|---|---|
| Name | (2-Hydroxy-3-tosyl)propyl thiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 271.033685628 u |
| Formula | C11H13NO3S2 |
| InChI | InChI=1S/C11H13NO3S2/c1-9-2-4-11(5-3-9)17(14,15)7-10(13)6-16-8-12/h2-5,10,13H,6-7H2,1H3 |
| InChIKey | TWGYXZNOXQASKF-UHFFFAOYSA-N |
| SMILES | C(S(C1=CC=C(C=C1)C)(=O)=O)C(O)CSC#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.923709 |