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3-Methylbutyl N-(heptafluorobutyryl)phenylalaninate
SpectraBase Compound ID JkaMJSAePGQ
InChI InChI=1S/C18H20F7NO3/c1-11(2)8-9-29-14(27)13(10-12-6-4-3-5-7-12)26-15(28)16(19,20)17(21,22)18(23,24)25/h3-7,11,13H,8-10H2,1-2H3,(H,26,28)
InChIKey RIFMBBMPJCVSLZ-UHFFFAOYSA-N
Mol Weight 431.35 g/mol
Molecular Formula C18H20F7NO3
Exact Mass 431.133141 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Fll1bXSvu8m
Name 3-Methylbutyl N-(heptafluorobutyryl)phenylalaninate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 431.133140646 u
Formula C18H20F7NO3
InChI InChI=1S/C18H20F7NO3/c1-11(2)8-9-29-14(27)13(10-12-6-4-3-5-7-12)26-15(28)16(19,20)17(21,22)18(23,24)25/h3-7,11,13H,8-10H2,1-2H3,(H,26,28)
InChIKey RIFMBBMPJCVSLZ-UHFFFAOYSA-N
Molecular Weight 431.351 g/mol
SMILES C1=C(C=CC=C1)CC(NC(=O)C(C(F)(F)C(F)(F)F)(F)F)C(OCCC(C)C)=O