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4,2'-bis(Heptafluorobutyryl)oxy-3,4',6'-trimethoxychalcone (isomer 2)

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4,2'-bis(Heptafluorobutyryl)oxy-3,4',6'-trimethoxychalcone (isomer 2)
SpectraBase Compound ID FW2pezK4OHQ
InChI InChI=1S/C26H16F14O8/c1-44-12-9-16(46-3)18(17(10-12)48-20(43)22(29,30)24(33,34)26(38,39)40)13(41)6-4-11-5-7-14(15(8-11)45-2)47-19(42)21(27,28)23(31,32)25(35,36)37/h4-10H,1-3H3/b6-4+
InChIKey ITBDDEXDKVBUIC-GQCTYLIASA-N
Mol Weight 722.38 g/mol
Molecular Formula C26H16F14O8
Exact Mass 722.062162 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Jk84A4ZqTI6
Name 4,2'-bis(Heptafluorobutyryl)oxy-3,4',6'-trimethoxychalcone (isomer 2)
Comments Computed using HOSE algorithm
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Exact Mass 722.062161749 u
Formula C26H16F14O8
InChI InChI=1S/C26H16F14O8/c1-44-12-9-16(46-3)18(17(10-12)48-20(43)22(29,30)24(33,34)26(38,39)40)13(41)6-4-11-5-7-14(15(8-11)45-2)47-19(42)21(27,28)23(31,32)25(35,36)37/h4-10H,1-3H3/b6-4+
InChIKey ITBDDEXDKVBUIC-GQCTYLIASA-N
Molecular Weight 722.384 g/mol
SMILES C1(=C(C=C(C=C1OC)OC)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C(\C=C\C=1C=CC(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=C(OC)C1)=O