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3-Isocyanotheonellin

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

3-Isocyanotheonellin
SpectraBase Compound ID Cjb4nLendTK
InChI InChI=1S/C16H25N/c1-13(2)6-5-7-14(3)15-8-10-16(4,12-17)11-9-15/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+/t15-,16-
InChIKey CJKGYZTWQDYRJY-QACOOCLTSA-N
Mol Weight 231.38 g/mol
Molecular Formula C16H25N
Exact Mass 231.1987 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BuAAP9bsR5K
Name 3-Isocyanotheonellin
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 231.198699809 u
Formula C16H25N
InChI InChI=1S/C16H25N/c1-13(2)6-5-7-14(3)15-8-10-16(4,12-17)11-9-15/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+/t15-,16-
InChIKey CJKGYZTWQDYRJY-QACOOCLTSA-N
Molecular Weight 231.383 g/mol
SMILES C(#N)[C@]1(CC[C@](\C(=C\C=C\C(C)C)C)(CC1)[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.851548