| SpectraBase Compound ID | KHshLZn3uyS |
|---|---|
| InChI | InChI=1S/C7H7NS/c1-4-7(6(2)3)9-5-8/h1-2H2,3H3 |
| InChIKey | FLFYWQVOHBHVKO-UHFFFAOYSA-N |
| Mol Weight | 137.2 g/mol |
| Molecular Formula | C7H7NS |
| Exact Mass | 137.02992 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5rhy10dHvW8 |
|---|---|
| Name | Thiocyanic acid 4-methylpenta-1,2,4-trien-3-yl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 137.029920403 u |
| Formula | C7H7NS |
| InChI | InChI=1S/C7H7NS/c1-4-7(6(2)3)9-5-8/h1-2H2,3H3 |
| InChIKey | FLFYWQVOHBHVKO-UHFFFAOYSA-N |
| SMILES | C(#N)SC(=C=C)C(=C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.855763 |