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(S,S)-(-)-hydrobenzoin, bis(trifluoroacetate)

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(S,S)-(-)-hydrobenzoin, bis(trifluoroacetate)
SpectraBase Compound ID CF6t6JZmqA7
InChI InChI=1S/C18H12F6O4/c19-17(20,21)15(25)27-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)28-16(26)18(22,23)24/h1-10,13-14H
InChIKey VRDNZLVHSDVPKT-UHFFFAOYSA-N
Mol Weight 406.28 g/mol
Molecular Formula C18H12F6O4
Exact Mass 406.063978 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8Qo3zAEZH3I
Name (S,S)-(-)-hydrobenzoin, bis(trifluoroacetate)
Comments Computed using HOSE algorithm
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Exact Mass 406.063977840 u
Formula C18H12F6O4
InChI InChI=1S/C18H12F6O4/c19-17(20,21)15(25)27-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)28-16(26)18(22,23)24/h1-10,13-14H
InChIKey VRDNZLVHSDVPKT-UHFFFAOYSA-N
Molecular Weight 406.280 g/mol
SMILES C(C(OC(C(F)(F)F)=O)C1=CC=CC=C1)(OC(C(F)(F)F)=O)C1=CC=CC=C1