| SpectraBase Compound ID | 12ybgtt2cML |
|---|---|
| InChI | InChI=1S/C12H12O4/c1-3-7-6-16-10-5-8(15-2)4-9(13)11(10)12(7)14/h4-6,13H,3H2,1-2H3 |
| InChIKey | JNRZSHBAPNUBNS-UHFFFAOYSA-N |
| Mol Weight | 220.22 g/mol |
| Molecular Formula | C12H12O4 |
| Exact Mass | 220.073559 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HotWbS2v8DQ |
|---|---|
| Name | Methyl lathodoratin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.073558862 u |
| Formula | C12H12O4 |
| InChI | InChI=1S/C12H12O4/c1-3-7-6-16-10-5-8(15-2)4-9(13)11(10)12(7)14/h4-6,13H,3H2,1-2H3 |
| InChIKey | JNRZSHBAPNUBNS-UHFFFAOYSA-N |
| Molecular Weight | 220.224 g/mol |
| SMILES | C1=C(C=C2C(=C1O)C(C(=CO2)CC)=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.888786 |