| SpectraBase Compound ID | GT41iPQJZyo |
|---|---|
| InChI | InChI=1S/C17H18F5NO3/c1-2-3-8-26-17(25)9-4-6-23(7-5-9)16(24)10-11(18)13(20)15(22)14(21)12(10)19/h9H,2-8H2,1H3 |
| InChIKey | RLMWFNPVFNEAMF-UHFFFAOYSA-N |
| Mol Weight | 379.33 g/mol |
| Molecular Formula | C17H18F5NO3 |
| Exact Mass | 379.120684 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 47ZxdkqgPDK |
|---|---|
| Name | Isonipecotic acid, N-pentafluorobenzoyl-, butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 379.120684256 u |
| Formula | C17H18F5NO3 |
| InChI | InChI=1S/C17H18F5NO3/c1-2-3-8-26-17(25)9-4-6-23(7-5-9)16(24)10-11(18)13(20)15(22)14(21)12(10)19/h9H,2-8H2,1H3 |
| InChIKey | RLMWFNPVFNEAMF-UHFFFAOYSA-N |
| Molecular Weight | 379.327 g/mol |
| SMILES | CCCCOC(C1CCN(C(C2=C(C(=C(F)C(=C2F)F)F)F)=O)CC1)=O |