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Benoxaprofen - derivatized with pfpa and hfp

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Benoxaprofen - derivatized with pfpa and hfp
SpectraBase Compound ID JYWmwZnaMte
InChI InChI=1S/C19H12ClF6NO3/c1-9(16(28)30-17(18(21,22)23)19(24,25)26)11-4-7-14-13(8-11)27-15(29-14)10-2-5-12(20)6-3-10/h2-9,17H,1H3
InChIKey QEVMWKKKGFVPOD-UHFFFAOYSA-N
Mol Weight 451.75 g/mol
Molecular Formula C19H12ClF6NO3
Exact Mass 451.04099 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8pvCyw53FY2
Name Benoxaprofen - derivatized with pfpa and hfp
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 451.040989925 u
Formula C19H12ClF6NO3
InChI InChI=1S/C19H12ClF6NO3/c1-9(16(28)30-17(18(21,22)23)19(24,25)26)11-4-7-14-13(8-11)27-15(29-14)10-2-5-12(20)6-3-10/h2-9,17H,1H3
InChIKey QEVMWKKKGFVPOD-UHFFFAOYSA-N
Molecular Weight 451.752 g/mol
SMILES C1(=NC=2C(O1)=CC=C(C2)C(C(OC(C(F)(F)F)C(F)(F)F)=O)C)C=1C=CC(=CC1)Cl