| SpectraBase Compound ID | 4ILrTc57oaH |
|---|---|
| InChI | InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3 |
| InChIKey | MAHMRCJOZYLGOW-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 | 6T4LBvGyrUw |
|---|---|
| Name | Benzene, 1-ethoxy-2-isothiocyanato- |
| 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/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3 |
| InChIKey | MAHMRCJOZYLGOW-UHFFFAOYSA-N |
| Molecular Weight | 179.237 g/mol |
| SMILES | C1=C(C(=CC=C1)OCC)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.969318 |