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2C-I-Nboh-A (-2H)

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2C-I-Nboh-A (-2H)
SpectraBase Compound ID H4TPYvoHMIV
InChI InChI=1S/C17H18INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,8-10,20H,7,11H2,1-2H3/b19-8+
InChIKey SWBBSAPZZRADPC-UFWORHAWSA-N
Mol Weight 411.24 g/mol
Molecular Formula C17H18INO3
Exact Mass 411.033138 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EPXa7rL69I
Name 2C-I-Nboh-A (-2H)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 411.033138441 u
Formula C17H18INO3
InChI InChI=1S/C17H18INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,8-10,20H,7,11H2,1-2H3/b19-8+
InChIKey SWBBSAPZZRADPC-UFWORHAWSA-N
Molecular Weight 411.239 g/mol
SMILES C=1(C(=CC(=C(C1)OC)I)OC)C\C=N\CC1=C(C=CC=C1)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.900793