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4-N-(p-Toluenesulfonyl)amino-1-icosyne

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

4-N-(p-Toluenesulfonyl)amino-1-icosyne
SpectraBase Compound ID KB6R3wZBkZl
InChI InChI=1S/C27H45NO2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(19-5-2)28-31(29,30)27-23-21-25(3)22-24-27/h2,21-24,26,28H,4,6-20H2,1,3H3
InChIKey ZQYBCZDHXVCBOY-UHFFFAOYSA-N
Mol Weight 447.7 g/mol
Molecular Formula C27H45NO2S
Exact Mass 447.317101 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J5WpPmzCcBI
Name 4-N-(p-Toluenesulfonyl)amino-1-icosyne
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 447.317100865 u
Formula C27H45NO2S
InChI InChI=1S/C27H45NO2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(19-5-2)28-31(29,30)27-23-21-25(3)22-24-27/h2,21-24,26,28H,4,6-20H2,1,3H3
InChIKey ZQYBCZDHXVCBOY-UHFFFAOYSA-N
Molecular Weight 447.722 g/mol
SMILES C(NS(C=1C=CC(=CC1)C)(=O)=O)(CC#C)CCCCCCCCCCCCCCCC