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3-Ferrocenyl-4-methyl-6-(trifluoromethyl)isoquinolin-1(2H)-one
SpectraBase Compound ID FMqqjKbYkNR
InChI InChI=1S/C16H11F3NO.C5H5.Fe/c1-9-13-8-11(16(17,18)19)6-7-12(13)15(21)20-14(9)10-4-2-3-5-10;1-2-4-5-3-1;/h2-8H,1H3,(H,20,21);1-5H;/q2*-1;
InChIKey PIWWIUJPSFXUHK-UHFFFAOYSA-N
Mol Weight 411.21 g/mol
Molecular Formula C21H16F3FeNO
Exact Mass 411.053335 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6QfWBOTlwPH
Name 3-Ferrocenyl-4-methyl-6-(trifluoromethyl)isoquinolin-1(2H)-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H16F3FeNO
InChI InChI=1S/C16H11F3NO.C5H5.Fe/c1-9-13-8-11(16(17,18)19)6-7-12(13)15(21)20-14(9)10-4-2-3-5-10;1-2-4-5-3-1;/h2-8H,1H3,(H,20,21);1-5H;/q2*-1;
InChIKey PIWWIUJPSFXUHK-UHFFFAOYSA-N
Literature Reference DOI 10.1002/adsc.201301156
Molecular Weight 411.205 g/mol
SMILES [Fe].N1C(c2ccc(cc2C(=C1c1ccc[cH-]1)C)C(F)(F)F)=O.c1cc[cH-]c1
SPLASH splash10-03di-0000900000-61871452b3d45051ae5b
Source of Spectrum ASC-356-1619/SM22-8da
Wiley ID 1762140