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3-(3-Chlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-6,7-dihydro-1-benzothiophen-4(5H)-one
SpectraBase Compound ID 1oWbACDFXOd
InChI InChI=1S/C22H18ClNO3S/c1-22(2)11-17(25)20-18(12-22)28-21(13-6-8-16(9-7-13)24(26)27)19(20)14-4-3-5-15(23)10-14/h3-10H,11-12H2,1-2H3
InChIKey DAZUJHIAUNUAHB-UHFFFAOYSA-N
Mol Weight 411.9 g/mol
Molecular Formula C22H18ClNO3S
Exact Mass 411.069592 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6FUwpTOIdTe
Name 3-(3-Chlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-6,7-dihydro-1-benzothiophen-4(5H)-one
Appearance Pale-yellow solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 411.069592315 u
Formula C22H18ClNO3S
InChI InChI=1S/C22H18ClNO3S/c1-22(2)11-17(25)20-18(12-22)28-21(13-6-8-16(9-7-13)24(26)27)19(20)14-4-3-5-15(23)10-14/h3-10H,11-12H2,1-2H3
InChIKey DAZUJHIAUNUAHB-UHFFFAOYSA-N
Instrument Name Agilent HP 5973
Ionization Type EI
Literature Reference DOI 10.1002/ejoc.201800361
Molecular Weight 411.903 g/mol
Quality 450
SMILES C1=2SC(=C(C2C(CC(C1)(C)C)=O)C1=CC(=CC=C1)Cl)C1=CC=C(C=C1)[N+]([O-])=O
SPLASH splash10-03dj-0287900000-fd9d011929c229c3663b
Source of Spectrum K1-2018-3012-4bb (DOI: 10.1002/ejoc.201800361)
Wiley ID 1891768