| SpectraBase Compound ID | 6EjJE0Sa7ZY |
|---|---|
| InChI | InChI=1S/C10H7BrOS/c11-10-7(5-12)6-13-9-4-2-1-3-8(9)10/h1-5H,6H2 |
| InChIKey | XPKKAQCHSIZJPC-UHFFFAOYSA-N |
| Mol Weight | 255.13 g/mol |
| Molecular Formula | C10H7BrOS |
| Exact Mass | 253.940099 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LE1MPJdggDy |
|---|---|
| Name | 4-Bromo-2H-1-benzothiopyran-3-carbaldehyde |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 253.940099018 u |
| Formula | C10H7BrOS |
| InChI | InChI=1S/C10H7BrOS/c11-10-7(5-12)6-13-9-4-2-1-3-8(9)10/h1-5H,6H2 |
| InChIKey | XPKKAQCHSIZJPC-UHFFFAOYSA-N |
| Molecular Weight | 255.129 g/mol |
| SMILES | C1C(=C(C=2C(S1)=CC=CC2)Br)C=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.948435 |