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1,4-Dimethoxy-6-phenylsulfanyl-benzocyclohepten-7-one

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

1,4-Dimethoxy-6-phenylsulfanyl-benzocyclohepten-7-one
SpectraBase Compound ID DmncpdZpla
InChI InChI=1S/C19H16O3S/c1-21-17-10-11-18(22-2)15-12-19(16(20)9-8-14(15)17)23-13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKey OFUGIDBJZTVEKU-UHFFFAOYSA-N
Mol Weight 324.39 g/mol
Molecular Formula C19H16O3S
Exact Mass 324.082016 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3c4Fca8Bswn
Name 1,4-Dimethoxy-6-phenylsulfanyl-benzocyclohepten-7-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 324.082015546 u
Formula C19H16O3S
InChI InChI=1S/C19H16O3S/c1-21-17-10-11-18(22-2)15-12-19(16(20)9-8-14(15)17)23-13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKey OFUGIDBJZTVEKU-UHFFFAOYSA-N
Molecular Weight 324.394 g/mol
SMILES C1=C(C(C=CC2=C1C(=CC=C2OC)OC)=O)SC1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.853555