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25E-nb-3-F Acetyl derivative
SpectraBase Compound ID 5XPhUibAsQV
InChI InChI=1S/C21H26FNO3/c1-5-17-12-21(26-4)18(13-20(17)25-3)9-10-23(15(2)24)14-16-7-6-8-19(22)11-16/h6-8,11-13H,5,9-10,14H2,1-4H3
InChIKey MZBYRFJVNOLXQS-UHFFFAOYSA-N
Mol Weight 359.44 g/mol
Molecular Formula C21H26FNO3
Exact Mass 359.189672 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CxglzZ35Lf5
Name 25E-nb-3-F Acetyl derivative
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 359.189671861 u
Formula C21H26FNO3
InChI InChI=1S/C21H26FNO3/c1-5-17-12-21(26-4)18(13-20(17)25-3)9-10-23(15(2)24)14-16-7-6-8-19(22)11-16/h6-8,11-13H,5,9-10,14H2,1-4H3
InChIKey MZBYRFJVNOLXQS-UHFFFAOYSA-N
Molecular Weight 359.441 g/mol
SMILES C1=C(C(=CC(=C1CC)OC)CCN(CC=1C=C(C=CC1)F)C(C)=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.883952