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Diethylstilbestrol, bis(trifluoroacetate)

View entire compound with spectra: 1 NMR, and 1 FTIR

Diethylstilbestrol, bis(trifluoroacetate)
SpectraBase Compound ID DjueNy3ePpM
InChI InChI=1S/C22H18F6O4/c1-3-17(13-5-9-15(10-6-13)31-19(29)21(23,24)25)18(4-2)14-7-11-16(12-8-14)32-20(30)22(26,27)28/h5-12H,3-4H2,1-2H3/b18-17+
InChIKey RVHJKZDNNFOJLK-ISLYRVAYSA-N
Mol Weight 460.37 g/mol
Molecular Formula C22H18F6O4
Exact Mass 460.110928 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AO7BBh6EYcR
Name Diethylstilbestrol, bis(trifluoroacetate)
Comments Computed using HOSE algorithm
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Exact Mass 460.110928034 u
Formula C22H18F6O4
InChI InChI=1S/C22H18F6O4/c1-3-17(13-5-9-15(10-6-13)31-19(29)21(23,24)25)18(4-2)14-7-11-16(12-8-14)32-20(30)22(26,27)28/h5-12H,3-4H2,1-2H3/b18-17+
InChIKey RVHJKZDNNFOJLK-ISLYRVAYSA-N
Molecular Weight 460.372 g/mol
SMILES C1=C(C=CC(=C1)\C(CC)=C\(C1=CC=C(C=C1)OC(C(F)(F)F)=O)CC)OC(C(F)(F)F)=O