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METHYL N-[N-(ALPHA-TRIFLUOROMETHYL-PARA-METHYLBENZYLIDENE)AMINOCARBONYL]-N-(1-ADAMANTYL)THIONOURETHANE
SpectraBase Compound ID JFfcKVlxB
InChI InChI=1S/C22H25F3N2O2S/c1-13-3-5-17(6-4-13)18(22(23,24)25)26-19(28)27(20(30)29-2)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16H,7-12H2,1-2H3/b26-18-/t14-,15+,16-,21-
InChIKey YAMCVRZBNLMTLL-IGWLDLHVSA-N
Mol Weight 438.51 g/mol
Molecular Formula C22H25F3N2O2S
Exact Mass 438.158884 g/mol

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6MrdyF8oVz2
Name METHYL N-[N-(ALPHA-TRIFLUOROMETHYL-PARA-METHYLBENZYLIDENE)AMINOCARBONYL]-N-(1-ADAMANTYL)THIONOURETHANE
Comments SCALE INVERTED. MAJOR ISOMER IN TAUTOMER MIXTURE (92%).;WP-200 (BRUKER)
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C22H25F3N2O2S
InChI InChI=1S/C22H25F3N2O2S/c1-13-3-5-17(6-4-13)18(22(23,24)25)26-19(28)27(20(30)29-2)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16H,7-12H2,1-2H3/b26-18-/t14-,15+,16-,21-
InChIKey YAMCVRZBNLMTLL-IGWLDLHVSA-N
Instrument Name SEE COMMENT
Literature Reference M.V.VOVK, YU.N.DAVIDYUK, A.N.CHERNEGA, I.F.TSYMBAL, L.I.SAMARAI (1992)Zhurn.Org.Khim.(Russ. Lang.): v.28, N10, 2042-2053.
NMR Standard CCl3F
Observed nucleus 19F
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent C3D6O acetone-d6