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5mt-Nb3B 2tfa P1694

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5mt-Nb3B 2tfa P1694
SpectraBase Compound ID F5zQMD6d0Vk
InChI InChI=1S/C22H17BrF6N2O3/c1-34-16-5-6-18-17(10-16)14(12-31(18)20(33)22(27,28)29)7-8-30(19(32)21(24,25)26)11-13-3-2-4-15(23)9-13/h2-6,9-10,12H,7-8,11H2,1H3
InChIKey ZBWFFKWGOUEATJ-UHFFFAOYSA-N
Mol Weight 551.28 g/mol
Molecular Formula C22H17BrF6N2O3
Exact Mass 550.032674 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9KXVlOCxkNY
Name 5mt-Nb3B 2tfa P1694
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 550.032674390 u
Formula C22H17BrF6N2O3
InChI InChI=1S/C22H17BrF6N2O3/c1-34-16-5-6-18-17(10-16)14(12-31(18)20(33)22(27,28)29)7-8-30(19(32)21(24,25)26)11-13-3-2-4-15(23)9-13/h2-6,9-10,12H,7-8,11H2,1H3
InChIKey ZBWFFKWGOUEATJ-UHFFFAOYSA-N
Molecular Weight 551.283 g/mol
SMILES C=1(C=C2C(CCN(C(=O)C(F)(F)F)CC=3C=CC=C(C3)Br)=CN(C2=CC1)C(=O)C(F)(F)F)OC