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1-(1,3-diphenylprop-2-ynylidene)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium; trifluoromethanesulfonate
SpectraBase Compound ID KgrTaHtlZUX
InChI InChI=1S/C26H22F3N2.CHF3O3S/c27-26(28,29)23-12-7-13-24(20-23)30-16-18-31(19-17-30)25(22-10-5-2-6-11-22)15-14-21-8-3-1-4-9-21;2-1(3,4)8(5,6)7/h1-13,20H,16-19H2;(H,5,6,7)/q+1;/p-1
InChIKey PQANHHNVLMMMCN-UHFFFAOYSA-M
Mol Weight 568.53 g/mol
Molecular Formula C27H22F6N2O3S
Exact Mass 568.125533 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DZhmt0Djlp
Name 1-(1,3-diphenylprop-2-ynylidene)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium; trifluoromethanesulfonate
Compound Number 2D
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C27H22F6N2O3S
InChI InChI=1S/C26H22F3N2.CHF3O3S/c27-26(28,29)23-12-7-13-24(20-23)30-16-18-31(19-17-30)25(22-10-5-2-6-11-22)15-14-21-8-3-1-4-9-21;2-1(3,4)8(5,6)7/h1-13,20H,16-19H2;(H,5,6,7)/q+1;/p-1
InChIKey PQANHHNVLMMMCN-UHFFFAOYSA-M
Literature Reference Author M.REISSER,G.MAAS
Literature Reference Citation J.ORG.CHEM.,69,4913(2004)
Literature Reference DOI 10.1021/jo049586o
Molecular Weight 568.534 g/mol
Solvent Unknown
Source File Reference UWVN22040