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2-[(3,3-Dimethyl-2-oxobutyl)sulfanyl]-4-(4-fluorophenyl)-6-phenylnicotinonitrile

View entire compound with spectra: 2 NMR

2-[(3,3-Dimethyl-2-oxobutyl)sulfanyl]-4-(4-fluorophenyl)-6-phenylnicotinonitrile
SpectraBase Compound ID 5mDTVZGRtR7
InChI InChI=1S/C24H21FN2OS/c1-24(2,3)22(28)15-29-23-20(14-26)19(16-9-11-18(25)12-10-16)13-21(27-23)17-7-5-4-6-8-17/h4-13H,15H2,1-3H3
InChIKey JZRSEUCDOPIFPD-UHFFFAOYSA-N
Mol Weight 404.5 g/mol
Molecular Formula C24H21FN2OS
Exact Mass 404.135863 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 698cdwDorKl
Name 2-[(3,3-Dimethyl-2-oxobutyl)sulfanyl]-4-(4-fluorophenyl)-6-phenylnicotinonitrile
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.135862640 u
Formula C24H21FN2OS
InChI InChI=1S/C24H21FN2OS/c1-24(2,3)22(28)15-29-23-20(14-26)19(16-9-11-18(25)12-10-16)13-21(27-23)17-7-5-4-6-8-17/h4-13H,15H2,1-3H3
InChIKey JZRSEUCDOPIFPD-UHFFFAOYSA-N
Molecular Weight 404.503 g/mol
SMILES C=1(C(=NC(=CC1C=1C=CC(=CC1)F)C=1C=CC=CC1)SCC(C(C)(C)C)=O)C#N