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Propranolol bis(trifluoroacetate)

View entire compound with spectra: 1 NMR, and 2 MS (GC)

Propranolol bis(trifluoroacetate)
SpectraBase Compound ID KR4MFu6apBj
InChI InChI=1S/C20H19F6NO4/c1-12(2)27(17(28)19(21,22)23)10-14(31-18(29)20(24,25)26)11-30-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3
InChIKey QALUHRIUDJFKPS-UHFFFAOYSA-N
Mol Weight 451.37 g/mol
Molecular Formula C20H19F6NO4
Exact Mass 451.121827 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E7nEZ0P11kK
Name Propranolol bis(trifluoroacetate)
Comments Computed using HOSE algorithm
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Exact Mass 451.121827070 u
Formula C20H19F6NO4
InChI InChI=1S/C20H19F6NO4/c1-12(2)27(17(28)19(21,22)23)10-14(31-18(29)20(24,25)26)11-30-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3
InChIKey QALUHRIUDJFKPS-UHFFFAOYSA-N
Molecular Weight 451.365 g/mol
SMILES C1=CC=C2C(=C1)C=CC=C2OCC(OC(=O)C(F)(F)F)CN(C(=O)C(F)(F)F)C(C)C