| SpectraBase Compound ID | E9DLntadBrF |
|---|---|
| InChI | InChI=1S/C13H9NO4/c1-18-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13(14)17/h2-3,5-6H,8H2,1H3 |
| InChIKey | KTKGRKAEYPQKRM-UHFFFAOYSA-N |
| Mol Weight | 243.22 g/mol |
| Molecular Formula | C13H9NO4 |
| Exact Mass | 243.053158 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ExEcIl5ughr |
|---|---|
| Name | 2-Butynoic acid, 4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 243.053157770 u |
| Formula | C13H9NO4 |
| InChI | InChI=1S/C13H9NO4/c1-18-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13(14)17/h2-3,5-6H,8H2,1H3 |
| InChIKey | KTKGRKAEYPQKRM-UHFFFAOYSA-N |
| Molecular Weight | 243.218 g/mol |
| SMILES | C1=CC=2C(N(C(C2C=C1)=O)CC#CC(=O)OC)=O |