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3C-E N-(4-bromobenzyl)

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

3C-E N-(4-bromobenzyl)
SpectraBase Compound ID 5KI571YjEUJ
InChI InChI=1S/C20H26BrNO3/c1-5-25-20-18(23-3)11-16(12-19(20)24-4)10-14(2)22-13-15-6-8-17(21)9-7-15/h6-9,11-12,14,22H,5,10,13H2,1-4H3
InChIKey JFBFUJUWLJBUKW-UHFFFAOYSA-N
Mol Weight 408.34 g/mol
Molecular Formula C20H26BrNO3
Exact Mass 407.109607 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DVwOSJPNAse
Name 3C-E N-(4-Bromobenzyl)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 407.109606698 u
Formula C20H26BrNO3
InChI InChI=1S/C20H26BrNO3/c1-5-25-20-18(23-3)11-16(12-19(20)24-4)10-14(2)22-13-15-6-8-17(21)9-7-15/h6-9,11-12,14,22H,5,10,13H2,1-4H3
InChIKey JFBFUJUWLJBUKW-UHFFFAOYSA-N
Molecular Weight 408.336 g/mol
SMILES C1(=C(C=C(C=C1OC)CC(NCC=1C=CC(=CC1)Br)C)OC)OCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.89172