| SpectraBase Compound ID | 1pfmjnNWiUK |
|---|---|
| InChI | InChI=1S/C18H13F14NO5/c1-36-8-5-7(3-4-33-11(34)13(19,20)15(23,24)17(27,28)29)6-9(37-2)10(8)38-12(35)14(21,22)16(25,26)18(30,31)32/h5-6H,3-4H2,1-2H3,(H,33,34) |
| InChIKey | SOVFQKGCZSBPCC-UHFFFAOYSA-N |
| Mol Weight | 589.28 g/mol |
| Molecular Formula | C18H13F14NO5 |
| Exact Mass | 589.057017 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CynSd6e67lO |
|---|---|
| Name | cp-A 2Hfb |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 589.057016800 u |
| Formula | C18H13F14NO5 |
| InChI | InChI=1S/C18H13F14NO5/c1-36-8-5-7(3-4-33-11(34)13(19,20)15(23,24)17(27,28)29)6-9(37-2)10(8)38-12(35)14(21,22)16(25,26)18(30,31)32/h5-6H,3-4H2,1-2H3,(H,33,34) |
| InChIKey | SOVFQKGCZSBPCC-UHFFFAOYSA-N |
| Molecular Weight | 589.282 g/mol |
| SMILES | C(C(C(NCCC1=CC(=C(C(=C1)OC)OC(C(C(C(F)(F)F)(F)F)(F)F)=O)OC)=O)(F)F)(C(F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.83727 |