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4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-, 2,2,2-trifluoroethyl ester
SpectraBase Compound ID 1U7rctXntsM
InChI InChI=1S/C13H10F3NO3/c1-8-10(12(18)19-7-13(14,15)16)11(17-20-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey FNEXLACXAXQSKU-UHFFFAOYSA-N
Mol Weight 285.22 g/mol
Molecular Formula C13H10F3NO3
Exact Mass 285.061278 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9YHfvSWyMKB
Name 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-, 2,2,2-trifluoroethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 285.061277672 u
Formula C13H10F3NO3
InChI InChI=1S/C13H10F3NO3/c1-8-10(12(18)19-7-13(14,15)16)11(17-20-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey FNEXLACXAXQSKU-UHFFFAOYSA-N
Molecular Weight 285.222 g/mol
SMILES C=1(C(=NOC1C)C1=CC=CC=C1)C(OCC(F)(F)F)=O