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25B-Nb4Ome

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

25B-Nb4Ome
SpectraBase Compound ID KNbtj3a7sGM
InChI InChI=1S/C18H22BrNO3/c1-21-15-6-4-13(5-7-15)12-20-9-8-14-10-18(23-3)16(19)11-17(14)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKey FSHVGXBAVZIZCK-UHFFFAOYSA-N
Mol Weight 380.28 g/mol
Molecular Formula C18H22BrNO3
Exact Mass 379.078307 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FbNH64WwGuk
Name 25B-Nb4Ome
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 379.078306569 u
Formula C18H22BrNO3
InChI InChI=1S/C18H22BrNO3/c1-21-15-6-4-13(5-7-15)12-20-9-8-14-10-18(23-3)16(19)11-17(14)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKey FSHVGXBAVZIZCK-UHFFFAOYSA-N
Molecular Weight 380.282 g/mol
SMILES N(CCC1=CC(=C(C=C1OC)Br)OC)CC=1C=CC(=CC1)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.906123