| SpectraBase Compound ID | 5aKJ2xpZUct |
|---|---|
| InChI | InChI=1S/C13H16O4/c1-5-13(15)17-12-7-8(2)11(6-9(12)3)16-10(4)14/h6-7H,5H2,1-4H3 |
| InChIKey | YVRNNTNSCLSTET-UHFFFAOYSA-N |
| Mol Weight | 236.27 g/mol |
| Molecular Formula | C13H16O4 |
| Exact Mass | 236.104859 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9c9Dqafj92b |
|---|---|
| Name | Metipranolol-m/artifact ac P538 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 236.104858991 u |
| Formula | C13H16O4 |
| InChI | InChI=1S/C13H16O4/c1-5-13(15)17-12-7-8(2)11(6-9(12)3)16-10(4)14/h6-7H,5H2,1-4H3 |
| InChIKey | YVRNNTNSCLSTET-UHFFFAOYSA-N |
| Molecular Weight | 236.267 g/mol |
| SMILES | C=1C(=C(C=C(OC(=O)CC)C1C)C)OC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.954152 |