| SpectraBase Compound ID | IC3gH2XhY1N |
|---|---|
| InChI | InChI=1S/C15H12F9NO3/c1-2-8(25-11(26)12(16,17)13(18,19)14(20,21)22)5-7-3-4-9-10(6-7)28-15(23,24)27-9/h3-4,6,8H,2,5H2,1H3,(H,25,26) |
| InChIKey | BWDDLKMDUQQSSR-UHFFFAOYSA-N |
| Mol Weight | 425.25 g/mol |
| Molecular Formula | C15H12F9NO3 |
| Exact Mass | 425.067347 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5SOaYgIG2uQ |
|---|---|
| Name | Dfbdb hfb |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 425.067346714 u |
| Formula | C15H12F9NO3 |
| InChI | InChI=1S/C15H12F9NO3/c1-2-8(25-11(26)12(16,17)13(18,19)14(20,21)22)5-7-3-4-9-10(6-7)28-15(23,24)27-9/h3-4,6,8H,2,5H2,1H3,(H,25,26) |
| InChIKey | BWDDLKMDUQQSSR-UHFFFAOYSA-N |
| Molecular Weight | 425.251 g/mol |
| SMILES | C(C(C(F)(F)F)(F)F)(C(NC(CC=1C=C2C(OC(O2)(F)F)=CC1)CC)=O)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.880461 |