8-(2-Bromo-1-methoxyethyl)-5-tert-butyl[2.2]metacyclophane

SpectraBase Compound ID	FFBUuew2N9p
InChI	InChI=1S/C23H29BrO/c1-23(2,3)20-13-18-10-8-16-6-5-7-17(12-16)9-11-19(14-20)22(18)21(15-24)25-4/h5-7,12-14,21H,8-11,15H2,1-4H3
InChIKey	KGGLYXXUZFQHFF-UHFFFAOYSA-N Google Search
Mol Weight	401.39 g/mol
Molecular Formula	C23H29BrO
Exact Mass	400.140179 g/mol

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SpectraBase Spectrum ID	3BZAIZlMCli
Name	8-(2-Bromo-1-methoxyethyl)-5-tert-butyl[2.2]metacyclophane
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	400.140178553 u
Formula	C23H29BrO
InChI	InChI=1S/C23H29BrO/c1-23(2,3)20-13-18-10-8-16-6-5-7-17(12-16)9-11-19(14-20)22(18)21(15-24)25-4/h5-7,12-14,21H,8-11,15H2,1-4H3
InChIKey	KGGLYXXUZFQHFF-UHFFFAOYSA-N
Molecular Weight	401.388 g/mol
SMILES	C=12C(=C(CCC=3C=C(CC2)C=CC3)C=C(C1)C(C)(C)C)C(OC)CBr
Spectrum/Structure Validation Score (Vapor Phase IR)	0.901649