| SpectraBase Compound ID | KPBCaCVlESj |
|---|---|
| InChI | InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2 |
| InChIKey | MRJJYUJULSZFDV-UHFFFAOYSA-N |
| Mol Weight | 197.68 g/mol |
| Molecular Formula | C9H8ClNS |
| Exact Mass | 197.006598 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Lb5rsyuQpFh |
|---|---|
| Name | 2-(4-Chlorophenethyl) isothiocyanate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 197.006598136 u |
| Formula | C9H8ClNS |
| InChI | InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2 |
| InChIKey | MRJJYUJULSZFDV-UHFFFAOYSA-N |
| Molecular Weight | 197.683 g/mol |
| SMILES | C(N=C=S)CC=1C=CC(Cl)=CC1 |