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7-Bromo-2,2,6,6,10-pentamethyl-2H,6H,12H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-12-one

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

7-Bromo-2,2,6,6,10-pentamethyl-2H,6H,12H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-12-one
SpectraBase Compound ID 3Sbc9MDu7Dp
InChI InChI=1S/C20H19BrO4/c1-10-8-13(22)15-17(23-10)12-9-14(21)20(4,5)25-16(12)11-6-7-19(2,3)24-18(11)15/h6-9H,1-5H3
InChIKey SWJOAFVJJCIGMQ-UHFFFAOYSA-N
Mol Weight 403.27 g/mol
Molecular Formula C20H19BrO4
Exact Mass 402.046672 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ERd1WrFeAGs
Name 2H,8H,10H-Benzo[1,2-B:3,4-B':5,6-B'']tripyran-8-one, 3-bromo-2,2,6,10,10-pentamethyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.046672088 u
Formula C20H19BrO4
InChI InChI=1S/C20H19BrO4/c1-10-8-13(22)15-17(23-10)12-9-14(21)20(4,5)25-16(12)11-6-7-19(2,3)24-18(11)15/h6-9H,1-5H3
InChIKey SWJOAFVJJCIGMQ-UHFFFAOYSA-N
Molecular Weight 403.272 g/mol
SMILES C12=C(C=3C=CC(OC3C3=C2OC(=CC3=O)C)(C)C)OC(C(=C1)Br)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.92675