Differentiation of AB-FUBINACA Isomers

NameDifferentiation of AB-FUBINACA Isomers
Formal NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide
SMILESCC(C(C(=O)N)NC(=O)c1nn(c2c1cccc2)Cc1ccc(cc1)F)C
InChI KeyAKOOIMKXADOPDA-UHFFFAOYSA-N
InChI CodeInChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)
DescriptionSix isomers of AB-FUBINACA, which were predicted to have similar mass spectra to that of AB-FUBINACA itself, were synthesized and analyzed by gas chromatography/mass spectrometry. The major ions in all of these mass spectra were m/z=324, m/z = 253, and m/z=109. These isomers were also analyzed by solid phase gas chromatography/infrared spectroscopy

Status

Verified
Submitted2015-04-01
Submitted ByCayman Chemical
USACIL, Forest Park, GA 30297
Published2015-06-30
ContactPaul D. Kennedy, PhD. at Cayman Chemical
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