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2,2,2-Trifluoroacetic acid compound with 2-((3-(4-chlorophenyl)-3-oxopropyl)amino)-4-(methylthio)butanoic acid (1:1)

View entire compound with spectra: 2 NMR

2,2,2-Trifluoroacetic acid compound with 2-((3-(4-chlorophenyl)-3-oxopropyl)amino)-4-(methylthio)butanoic acid (1:1)
SpectraBase Compound ID FronzdBj9c0
InChI InChI=1S/C14H18ClNO3S.C2HF3O2/c1-20-9-7-12(14(18)19)16-8-6-13(17)10-2-4-11(15)5-3-10;3-2(4,5)1(6)7/h2-5,12,16H,6-9H2,1H3,(H,18,19);(H,6,7)
InChIKey DZNOSUINPBQRDF-UHFFFAOYSA-N
Mol Weight 429.84 g/mol
Molecular Formula C16H19ClF3NO5S
Exact Mass 429.062456 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Dh6flECGGFQ
Name 2,2,2-Trifluoroacetic acid compound with 2-((3-(4-chlorophenyl)-3-oxopropyl)amino)-4-(methylthio)butanoic acid (1:1)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 429.062456074 u
Formula C16H19ClF3NO5S
InChI InChI=1S/C14H18ClNO3S.C2HF3O2/c1-20-9-7-12(14(18)19)16-8-6-13(17)10-2-4-11(15)5-3-10;3-2(4,5)1(6)7/h2-5,12,16H,6-9H2,1H3,(H,18,19);(H,6,7)
InChIKey DZNOSUINPBQRDF-UHFFFAOYSA-N
Molecular Weight 429.838 g/mol
SMILES OC(=O)C(F)(F)F.N(C(C(=O)O)CCSC)CCC(C=1C=CC(=CC1)Cl)=O