| SpectraBase Compound ID | FQntW4gcSat |
|---|---|
| InChI | InChI=1S/C12H7ClO4/c1-5(14)6-2-3-7-9(15)4-8(13)12(17)10(7)11(6)16/h2-4,16H,1H3 |
| InChIKey | NCFZVSCZCOYIBC-UHFFFAOYSA-N |
| Mol Weight | 250.64 g/mol |
| Molecular Formula | C12H7ClO4 |
| Exact Mass | 250.003286 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6rPJHSUTAzN |
|---|---|
| Name | 6-Acetyl-3-chlorojuglone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 250.003286401 u |
| Formula | C12H7ClO4 |
| InChI | InChI=1S/C12H7ClO4/c1-5(14)6-2-3-7-9(15)4-8(13)12(17)10(7)11(6)16/h2-4,16H,1H3 |
| InChIKey | NCFZVSCZCOYIBC-UHFFFAOYSA-N |
| Molecular Weight | 250.637 g/mol |
| SMILES | C1=2C(=C(C(=O)C)C=CC2C(C=C(C1=O)Cl)=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.974789 |