| SpectraBase Compound ID | 4D7iVN22OwV |
|---|---|
| InChI | InChI=1S/C10H7NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h4-7H,1H3 |
| InChIKey | AFKYJGUXZHLBTF-UHFFFAOYSA-N |
| Mol Weight | 189.17 g/mol |
| Molecular Formula | C10H7NO3 |
| Exact Mass | 189.042593 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HzPLJejFEBJ |
|---|---|
| Name | 4-(4-Nitrophenyl)but-3-yn-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 189.042593086 u |
| Formula | C10H7NO3 |
| InChI | InChI=1S/C10H7NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h4-7H,1H3 |
| InChIKey | AFKYJGUXZHLBTF-UHFFFAOYSA-N |
| Molecular Weight | 189.170 g/mol |
| SMILES | C1(N(=O)=O)=CC=C(C#CC(=O)C)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.924112 |