| SpectraBase Compound ID | 7XV82VFHP0S |
|---|---|
| InChI | InChI=1S/C12H13NOS/c1-9(13-8-15)6-10-2-3-11-4-5-14-12(11)7-10/h2-3,7,9H,4-6H2,1H3 |
| InChIKey | QLTQRDUPSHLKMW-UHFFFAOYSA-N |
| Mol Weight | 219.3 g/mol |
| Molecular Formula | C12H13NOS |
| Exact Mass | 219.071785 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8wYaGYGqRT9 |
|---|---|
| Name | 6-Apdb-isothiocyanat |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 219.071785216 u |
| Formula | C12H13NOS |
| InChI | InChI=1S/C12H13NOS/c1-9(13-8-15)6-10-2-3-11-4-5-14-12(11)7-10/h2-3,7,9H,4-6H2,1H3 |
| InChIKey | QLTQRDUPSHLKMW-UHFFFAOYSA-N |
| Molecular Weight | 219.302 g/mol |
| SMILES | C12=C(C=CC(=C2)CC(N=C=S)C)CCO1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.914533 |