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5mt-Nb4B 2tfa P1695

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

5mt-Nb4B 2tfa P1695
SpectraBase Compound ID KRUxGGvfd4y
InChI InChI=1S/C22H17BrF6N2O3/c1-34-16-6-7-18-17(10-16)14(12-31(18)20(33)22(27,28)29)8-9-30(19(32)21(24,25)26)11-13-2-4-15(23)5-3-13/h2-7,10,12H,8-9,11H2,1H3
InChIKey NDSAQHBQBVCBPY-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 46vW5RHnaus
Name 5mt-Nb4B 2tfa P1695
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/c1-34-16-6-7-18-17(10-16)14(12-31(18)20(33)22(27,28)29)8-9-30(19(32)21(24,25)26)11-13-2-4-15(23)5-3-13/h2-7,10,12H,8-9,11H2,1H3
InChIKey NDSAQHBQBVCBPY-UHFFFAOYSA-N
Molecular Weight 551.283 g/mol
SMILES C=1(C=C2C(CCN(C(=O)C(F)(F)F)CC=3C=CC(=CC3)Br)=CN(C2=CC1)C(=O)C(F)(F)F)OC