2-[2-(6-bromanyl-1,3-benzodioxol-5-yl)ethyl]-7,8-dimethoxy-4-methyl-4-methylsulfanyl-1H-isoquinolin-3-one

SpectraBase Compound ID	EaGpIC3rFqy
InChI	InChI=1S/C22H24BrNO5S/c1-22(30-4)15-5-6-17(26-2)20(27-3)14(15)11-24(21(22)25)8-7-13-9-18-19(10-16(13)23)29-12-28-18/h5-6,9-10H,7-8,11-12H2,1-4H3
InChIKey	IPOSBVFMQBFWBX-UHFFFAOYSA-N Google Search
Mol Weight	494.4 g/mol
Molecular Formula	C22H24BrNO5S
Exact Mass	493.055857 g/mol

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SpectraBase Spectrum ID	GfgDm2S61L
Name	2-[2-(6-bromanyl-1,3-benzodioxol-5-yl)ethyl]-7,8-dimethoxy-4-methyl-4-methylsulfanyl-1H-isoquinolin-3-one
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C22H24BrNO5S
InChI	InChI=1S/C22H24BrNO5S/c1-22(30-4)15-5-6-17(26-2)20(27-3)14(15)11-24(21(22)25)8-7-13-9-18-19(10-16(13)23)29-12-28-18/h5-6,9-10H,7-8,11-12H2,1-4H3
InChIKey	IPOSBVFMQBFWBX-UHFFFAOYSA-N
Molecular Weight	494.400 g/mol
SMILES	C1N(C(C(c2ccc(c(c12)OC)OC)(SC)C)=O)CCc1c(cc2c(c1)OCO2)Br
SPLASH	splash10-0006-9000000000-01bb00ee53763bb51237
Source of Spectrum	E2-48-403-17
Synonyms	2-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]-7,8-dimethoxy-4-methyl-4-(methylthio)-1H-isoquinolin-3-one 2-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]-7,8-dimethoxy-4-methyl-4-methylsulfanyl-1H-isoquinolin-3-one
Wiley ID	1555182