4H-1-Benzothiopyran-4-one, 3-bromo-2-[4-(diethylamino)-2-methylphenyl]-, 1,1-dioxide

SpectraBase Compound ID	ANcsnYaiQu
InChI	InChI=1S/C20H20BrNO3S/c1-4-22(5-2)14-10-11-15(13(3)12-14)20-18(21)19(23)16-8-6-7-9-17(16)26(20,24)25/h6-12H,4-5H2,1-3H3
InChIKey	OZPZOYWWYHLXCZ-UHFFFAOYSA-N Google Search
Mol Weight	434.35 g/mol
Molecular Formula	C20H20BrNO3S
Exact Mass	433.034728 g/mol

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SpectraBase Spectrum ID	8OoH3dMMDWa
Name	4H-1-Benzothiopyran-4-one, 3-bromo-2-[4-(diethylamino)-2-methylphenyl]-, 1,1-dioxide
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	433.034727679 u
Formula	C20H20BrNO3S
InChI	InChI=1S/C20H20BrNO3S/c1-4-22(5-2)14-10-11-15(13(3)12-14)20-18(21)19(23)16-8-6-7-9-17(16)26(20,24)25/h6-12H,4-5H2,1-3H3
InChIKey	OZPZOYWWYHLXCZ-UHFFFAOYSA-N
Molecular Weight	434.348 g/mol
SMILES	C=1(S(C=2C(C(C1Br)=O)=CC=CC2)(=O)=O)C=1C(=CC(=CC1)N(CC)CC)C
Spectrum/Structure Validation Score (Vapor Phase IR)	0.836601