| SpectraBase Compound ID | JrWsdMEKIoX |
|---|---|
| InChI | InChI=1S/C18H20F7NO4/c1-10(2)9-30-14-8-12(28-3)11(7-13(14)29-4)5-6-26-15(27)16(19,20)17(21,22)18(23,24)25/h7-8H,1,5-6,9H2,2-4H3,(H,26,27) |
| InChIKey | RMAZQLYUKCYYOQ-UHFFFAOYSA-N |
| Mol Weight | 447.35 g/mol |
| Molecular Formula | C18H20F7NO4 |
| Exact Mass | 447.128055 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HzzHPIRTN56 |
|---|---|
| Name | 2C-o-3 hfb |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 447.128055265 u |
| Formula | C18H20F7NO4 |
| InChI | InChI=1S/C18H20F7NO4/c1-10(2)9-30-14-8-12(28-3)11(7-13(14)29-4)5-6-26-15(27)16(19,20)17(21,22)18(23,24)25/h7-8H,1,5-6,9H2,2-4H3,(H,26,27) |
| InChIKey | RMAZQLYUKCYYOQ-UHFFFAOYSA-N |
| Molecular Weight | 447.350 g/mol |
| SMILES | C(C(C(NCCC=1C(=CC(=C(C1)OC)OCC(=C)C)OC)=O)(F)F)(C(F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.909933 |