| SpectraBase Compound ID | 7qyZNLeE26V |
|---|---|
| InChI | InChI=1S/C9H9NOS/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4,11H,5-6H2 |
| InChIKey | SDOPNFGSYJXHKK-UHFFFAOYSA-N |
| Mol Weight | 179.24 g/mol |
| Molecular Formula | C9H9NOS |
| Exact Mass | 179.040485 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3mVsUQc6qSx |
|---|---|
| Name | 4-((2-Hydroxyethyl)thio)benzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.040485087 u |
| Formula | C9H9NOS |
| InChI | InChI=1S/C9H9NOS/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4,11H,5-6H2 |
| InChIKey | SDOPNFGSYJXHKK-UHFFFAOYSA-N |
| Molecular Weight | 179.237 g/mol |
| SMILES | C(C=1C=CC(=CC1)SCCO)#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.843442 |