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4-({3,6,10,13-Tetrathiacyclotetradecyl}oxy)phthalonitrile

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

4-({3,6,10,13-Tetrathiacyclotetradecyl}oxy)phthalonitrile
SpectraBase Compound ID fCS8igGAmO
InChI InChI=1S/C18H22N2OS4/c19-11-15-2-3-17(10-16(15)12-20)21-18-13-24-8-6-22-4-1-5-23-7-9-25-14-18/h2-3,10,18H,1,4-9,13-14H2
InChIKey JJFIQPOLHZWPGC-UHFFFAOYSA-N
Mol Weight 410.6 g/mol
Molecular Formula C18H22N2OS4
Exact Mass 410.061498 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9IhMhlSNxWe
Name 4-({3,6,10,13-Tetrathiacyclotetradecyl}oxy)phthalonitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.061498031 u
Formula C18H22N2OS4
InChI InChI=1S/C18H22N2OS4/c19-11-15-2-3-17(10-16(15)12-20)21-18-13-24-8-6-22-4-1-5-23-7-9-25-14-18/h2-3,10,18H,1,4-9,13-14H2
InChIKey JJFIQPOLHZWPGC-UHFFFAOYSA-N
Molecular Weight 410.627 g/mol
SMILES C(#N)C=1C(C#N)=CC=C(C1)OC1CSCCSCCCSCCSC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.954576