| SpectraBase Compound ID | ECGSLy1Bwxf |
|---|---|
| InChI | InChI=1S/C9H9NOS/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,11H,5-6H2 |
| InChIKey | DDWUOCNNMSTNMY-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 | Ge6juMI4ukj |
|---|---|
| Name | 4-(2-Isothiocyanatoethyl)phenol |
| 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/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,11H,5-6H2 |
| InChIKey | DDWUOCNNMSTNMY-UHFFFAOYSA-N |
| Molecular Weight | 179.237 g/mol |
| SMILES | C1(=CC=C(C=C1)O)CCN=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.964051 |