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Amiodarone artifact TFA

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

Amiodarone artifact TFA
SpectraBase Compound ID KCHBdgWNXG0
InChI InChI=1S/C21H15F3I2O4/c1-2-3-7-16-17(12-6-4-5-8-15(12)29-16)18(27)11-9-13(25)19(14(26)10-11)30-20(28)21(22,23)24/h4-6,8-10H,2-3,7H2,1H3
InChIKey SJYXIDKIRJAZOP-UHFFFAOYSA-N
Mol Weight 642.15 g/mol
Molecular Formula C21H15F3I2O4
Exact Mass 641.901183 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Fk9nLbu7btd
Name Amiodarone artifact tfa P1722
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 641.901183448 u
Formula C21H15F3I2O4
InChI InChI=1S/C21H15F3I2O4/c1-2-3-7-16-17(12-6-4-5-8-15(12)29-16)18(27)11-9-13(25)19(14(26)10-11)30-20(28)21(22,23)24/h4-6,8-10H,2-3,7H2,1H3
InChIKey SJYXIDKIRJAZOP-UHFFFAOYSA-N
Molecular Weight 642.151 g/mol
SMILES C1=CC=C2C(=C(OC2=C1)CCCC)C(C1=CC(=C(C(=C1)I)OC(C(F)(F)F)=O)I)=O