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1-Phenyl-5,5-dimethyl-4-N-(p-toluenesulfonyl)amino-1-hexyne

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

1-Phenyl-5,5-dimethyl-4-N-(p-toluenesulfonyl)amino-1-hexyne
SpectraBase Compound ID 5E4giH7Egee
InChI InChI=1S/C21H25NO2S/c1-17-13-15-19(16-14-17)25(23,24)22-20(21(2,3)4)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,13-16,20,22H,12H2,1-4H3
InChIKey XBAGEHZSJDVJRE-UHFFFAOYSA-N
Mol Weight 355.5 g/mol
Molecular Formula C21H25NO2S
Exact Mass 355.1606 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FCGbQrJYv6b
Name 1-Phenyl-5,5-dimethyl-4-N-(p-toluenesulfonyl)amino-1-hexyne
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 355.160600221 u
Formula C21H25NO2S
InChI InChI=1S/C21H25NO2S/c1-17-13-15-19(16-14-17)25(23,24)22-20(21(2,3)4)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,13-16,20,22H,12H2,1-4H3
InChIKey XBAGEHZSJDVJRE-UHFFFAOYSA-N
Molecular Weight 355.496 g/mol
SMILES C(NS(C=1C=CC(=CC1)C)(=O)=O)(C(C)(C)C)CC#CC=1C=CC=CC1