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Clopidogrel-m (CO2H) pfb

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Clopidogrel-m (CO2H) pfb
SpectraBase Compound ID 5GKaqo6UYHH
InChI InChI=1S/C22H15ClF5NO2S/c23-14-4-2-1-3-12(14)21(29-7-5-15-11(9-29)6-8-32-15)22(30)31-10-13-16(24)18(26)20(28)19(27)17(13)25/h1-4,6,8,21H,5,7,9-10H2
InChIKey MIYXKTIRZMKJDE-UHFFFAOYSA-N
Mol Weight 487.87 g/mol
Molecular Formula C22H15ClF5NO2S
Exact Mass 487.043218 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1fpAR7wjlNO
Name Clopidogrel-m (CO2H) pfb
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 487.043218414 u
Formula C22H15ClF5NO2S
InChI InChI=1S/C22H15ClF5NO2S/c23-14-4-2-1-3-12(14)21(29-7-5-15-11(9-29)6-8-32-15)22(30)31-10-13-16(24)18(26)20(28)19(27)17(13)25/h1-4,6,8,21H,5,7,9-10H2
InChIKey MIYXKTIRZMKJDE-UHFFFAOYSA-N
Molecular Weight 487.872 g/mol
SMILES C(N1CC2=C(CC1)SC=C2)(C1=C(C=CC=C1)Cl)C(OCC=1C(=C(C(=C(C1F)F)F)F)F)=O