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.beta.-Alanine, N-(4-trifluoromethylbenzoyl)-, hexyl ester

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.beta.-Alanine, N-(4-trifluoromethylbenzoyl)-, hexyl ester
SpectraBase Compound ID K7TY1PnJxbZ
InChI InChI=1S/C17H22F3NO3/c1-2-3-4-5-12-24-15(22)10-11-21-16(23)13-6-8-14(9-7-13)17(18,19)20/h6-9H,2-5,10-12H2,1H3,(H,21,23)
InChIKey PHBHSMVQPXUMRW-UHFFFAOYSA-N
Mol Weight 345.36 g/mol
Molecular Formula C17H22F3NO3
Exact Mass 345.155178 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BXYsr1GChBl
Name .beta.-Alanine, N-(4-trifluoromethylbenzoyl)-, hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 345.155178058 u
Formula C17H22F3NO3
InChI InChI=1S/C17H22F3NO3/c1-2-3-4-5-12-24-15(22)10-11-21-16(23)13-6-8-14(9-7-13)17(18,19)20/h6-9H,2-5,10-12H2,1H3,(H,21,23)
InChIKey PHBHSMVQPXUMRW-UHFFFAOYSA-N
Molecular Weight 345.362 g/mol
SMILES C1=CC(=CC=C1C(NCCC(OCCCCCC)=O)=O)C(F)(F)F