| SpectraBase Compound ID | D8CGJQOg4UN |
|---|---|
| InChI | InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3 |
| InChIKey | IMFQYAJJXFXVMM-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 | GkvcN0604nd |
|---|---|
| Name | 4-Methoxybenzyl isothiocyanate |
| 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/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3 |
| InChIKey | IMFQYAJJXFXVMM-UHFFFAOYSA-N |
| Molecular Weight | 179.237 g/mol |
| SMILES | C(N=C=S)C1=CC=C(OC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.820284 |