| SpectraBase Compound ID | 8wOKJDCOxXB |
|---|---|
| InChI | InChI=1S/C9H9NO2/c1-7(11)5-9(12)8-3-2-4-10-6-8/h2-4,6H,5H2,1H3 |
| InChIKey | OVPXWZQQDUKDFN-UHFFFAOYSA-N |
| Mol Weight | 163.18 g/mol |
| Molecular Formula | C9H9NO2 |
| Exact Mass | 163.063329 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Cw7pv1GgoQT |
|---|---|
| Name | 1,3-Butanedione, 1-(3-pyridinyl)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 163.063328532 u |
| Formula | C9H9NO2 |
| InChI | InChI=1S/C9H9NO2/c1-7(11)5-9(12)8-3-2-4-10-6-8/h2-4,6H,5H2,1H3 |
| InChIKey | OVPXWZQQDUKDFN-UHFFFAOYSA-N |
| Molecular Weight | 163.176 g/mol |
| SMILES | C1=C(C=CC=N1)C(CC(C)=O)=O |