| SpectraBase Compound ID | 9BolrY4OY5A |
|---|---|
| InChI | InChI=1S/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2 |
| InChIKey | VATLQZFVRAMNQM-UHFFFAOYSA-N |
| Mol Weight | 356.6 g/mol |
| Molecular Formula | C18H32N2OS2 |
| Exact Mass | 356.195606 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 978ltI0S0sU |
|---|---|
| Name | Thiocyanatin-A |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.195606005 u |
| Formula | C18H32N2OS2 |
| InChI | InChI=1S/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2 |
| InChIKey | VATLQZFVRAMNQM-UHFFFAOYSA-N |
| Molecular Weight | 356.587 g/mol |
| SMILES | C(O)(CCCCCCCSC#N)CCCCCCCCSC#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.918496 |