| SpectraBase Compound ID | I4ewD0FPbKO |
|---|---|
| InChI | InChI=1S/C13H14O4/c1-3-11(14)12(15)9-5-7-10(8-6-9)13(16)17-4-2/h5-8H,3-4H2,1-2H3 |
| InChIKey | HCTODXPTJKNFSU-UHFFFAOYSA-N |
| Mol Weight | 234.25 g/mol |
| Molecular Formula | C13H14O4 |
| Exact Mass | 234.089209 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5ecyFbq7fNU |
|---|---|
| Name | Mpbp-m (carboxy-deamino-oxo-) et P526 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 234.089208927 u |
| Formula | C13H14O4 |
| InChI | InChI=1S/C13H14O4/c1-3-11(14)12(15)9-5-7-10(8-6-9)13(16)17-4-2/h5-8H,3-4H2,1-2H3 |
| InChIKey | HCTODXPTJKNFSU-UHFFFAOYSA-N |
| Molecular Weight | 234.251 g/mol |
| SMILES | C=1C=C(C=CC1C(=O)OCC)C(C(CC)=O)=O |