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2-Methyl-2-benzyl-3-bromochroman-4-one

View entire compound with spectra: 1 FTIR, and 4 MS (GC)

2-Methyl-2-benzyl-3-bromochroman-4-one
SpectraBase Compound ID 2MSPL05xTB7
InChI InChI=1S/C17H15BrO2/c1-17(11-12-7-3-2-4-8-12)16(18)15(19)13-9-5-6-10-14(13)20-17/h2-10,16H,11H2,1H3
InChIKey GIBYYSVSGRRXPV-UHFFFAOYSA-N
Mol Weight 331.21 g/mol
Molecular Formula C17H15BrO2
Exact Mass 330.025543 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID pNtRchYvfX
Name 2-Methyl-2-benzyl-3-bromochroman-4-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 330.025542721 u
Formula C17H15BrO2
InChI InChI=1S/C17H15BrO2/c1-17(11-12-7-3-2-4-8-12)16(18)15(19)13-9-5-6-10-14(13)20-17/h2-10,16H,11H2,1H3
InChIKey GIBYYSVSGRRXPV-UHFFFAOYSA-N
Molecular Weight 331.209 g/mol
SMILES C1(C(C(=O)C2=C(O1)C=CC=C2)Br)(CC1=CC=CC=C1)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.851572