Differentiation of ADB-PINACA Isomers

NameDifferentiation of ADB-PINACA Isomers
Formal NameN-​(1-​amino-​3,​3-​dimethyl-​1-​oxobutan-​2-​yl)-​1-​pentyl-​1H-​indazole-​3-​carboxamide
SMILESO=C(NC(C(N)=O)C(C)(C)C)C1=NN(CCCCC)C2=C1C=CC=C2
InChI KeyFWTARAXQGJRQKN-UHFFFAOYSA-N
InChI CodeInChI=1S/C19H28N4O2/c1-5-6-9-12-23-14-11-8-7-10-13(14)15(22- 23)18(25)21-16(17(20)24)19(2,3)4/h7-8,10-11,16H,5-6,9,12H2,1-4H3,(H2,20,24)(H,21,25)
DescriptionFour positional isomers of ADB-PINACA which were predicted to have similar mass spectra to that of ADB-PINACA were synthesized by Cayman Chemical Company. These compounds were analyzed by gas chromatography/low resolution electron impact mass spectrometry. The major peaks in the mass spectra of all of these compounds are 300, 215, and 145. It was noted that ADB-PINACA can be differentiated from these positional isomers by mass spectrometry alone, based on the presence of a 271 peak in the mass spectrum of ADBPINACA, which is absent or relatively minor in the positional isomers

Status

Verified
Submitted2015-12-01
Submitted ByCayman Chemical
Published2016-01-19
ContactPaul D. Kennedy, PhD. at Cayman Chemical
Product DetailsLink

Monograph

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