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2-(2-Bromo-3-methylbenzyl)-1-methyl-3-oxocyclohexancarboxylic acid methyl ester isomer

View entire compound with spectra: 3 MS (GC)

2-(2-Bromo-3-methylbenzyl)-1-methyl-3-oxocyclohexancarboxylic acid methyl ester isomer
SpectraBase Compound ID FgfVBIguOPk
InChI InChI=1S/C17H21BrO3/c1-11-6-4-7-12(15(11)18)10-13-14(19)8-5-9-17(13,2)16(20)21-3/h4,6-7,13H,5,8-10H2,1-3H3
InChIKey MFSMKLXZDWTVRY-UHFFFAOYSA-N
Mol Weight 353.26 g/mol
Molecular Formula C17H21BrO3
Exact Mass 352.067408 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9VtEwNCqInY
Name 2-(2-Bromo-3-methylbenzyl)-1-methyl-3-oxocyclohexancarboxylic acid methyl ester isomer
Alternate Name(s) 2-(2-Bromo-3-methylbenzyl)-1-methyl-3-oxocyclohexancarboxylic acid methyl ester methyl 2-(2-bromo-3-methylbenzyl)-1-methyl-3-oxocyclohexanecarboxylate
Comments Less than 3 mono-isotopic peaks
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Formula C17H21BrO3
InChI InChI=1S/C17H21BrO3/c1-11-6-4-7-12(15(11)18)10-13-14(19)8-5-9-17(13,2)16(20)21-3/h4,6-7,13H,5,8-10H2,1-3H3
InChIKey MFSMKLXZDWTVRY-UHFFFAOYSA-N
Molecular Weight 353.256 g/mol
SMILES C1(C(C(CCC1)=O)Cc1c(c(ccc1)C)Br)(C(=O)OC)C
SPLASH splash10-03di-0092000000-0438e2786e7136905cfb
Source of Spectrum F4-0-1267-8
Wiley ID 1619542