| SpectraBase Compound ID | Dx3stzEVCKt |
|---|---|
| InChI | InChI=1S/C9H13NOS/c1-4-7(6-10)9(12-3)8(11)5-2/h4-5H2,1-3H3/b9-7+ |
| InChIKey | SDRMPWWVEFWXMS-VQHVLOKHSA-N |
| Mol Weight | 183.27 g/mol |
| Molecular Formula | C9H13NOS |
| Exact Mass | 183.071785 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | hXwCt9ipQe |
|---|---|
| Name | 2-Cyano-1-propionyl-1-butenyl methyl sulfide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 183.071785216 u |
| Formula | C9H13NOS |
| InChI | InChI=1S/C9H13NOS/c1-4-7(6-10)9(12-3)8(11)5-2/h4-5H2,1-3H3/b9-7+ |
| InChIKey | SDRMPWWVEFWXMS-VQHVLOKHSA-N |
| Molecular Weight | 183.269 g/mol |
| SMILES | C(\C(=C/(C(=O)CC)SC)CC)#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.917375 |