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Clobenzorex HFB

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

Clobenzorex HFB
SpectraBase Compound ID KS9TOvgpFla
InChI InChI=1S/C20H17ClF7NO/c1-13(11-14-7-3-2-4-8-14)29(12-15-9-5-6-10-16(15)21)17(30)18(22,23)19(24,25)20(26,27)28/h2-10,13H,11-12H2,1H3
InChIKey UDGIUZGAYAVNDE-UHFFFAOYSA-N
Mol Weight 455.8 g/mol
Molecular Formula C20H17ClF7NO
Exact Mass 455.088689 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4MNSO84y11b
Name Clobenzorex, N-heptafluorobutyryl-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 455.088689011 u
Formula C20H17ClF7NO
InChI InChI=1S/C20H17ClF7NO/c1-13(11-14-7-3-2-4-8-14)29(12-15-9-5-6-10-16(15)21)17(30)18(22,23)19(24,25)20(26,27)28/h2-10,13H,11-12H2,1H3
InChIKey UDGIUZGAYAVNDE-UHFFFAOYSA-N
Molecular Weight 455.804 g/mol
SMILES C1(CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(CC2=CC=CC=C2)C)=C(C=CC=C1)Cl