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2C-T-19 m-toluoyl

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

2C-T-19 m-toluoyl
SpectraBase Compound ID GAqsd7zoZ4e
InChI InChI=1S/C22H29NO3S/c1-5-6-12-27-21-15-19(25-3)17(14-20(21)26-4)10-11-23-22(24)18-9-7-8-16(2)13-18/h7-9,13-15H,5-6,10-12H2,1-4H3,(H,23,24)
InChIKey NEPAHENNZZWNJD-UHFFFAOYSA-N
Mol Weight 387.54 g/mol
Molecular Formula C22H29NO3S
Exact Mass 387.186815 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2wLLUkzaOJy
Name 2C-T-19 m-Toluoyl
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 387.186814969 u
Formula C22H29NO3S
InChI InChI=1S/C22H29NO3S/c1-5-6-12-27-21-15-19(25-3)17(14-20(21)26-4)10-11-23-22(24)18-9-7-8-16(2)13-18/h7-9,13-15H,5-6,10-12H2,1-4H3,(H,23,24)
InChIKey NEPAHENNZZWNJD-UHFFFAOYSA-N
Molecular Weight 387.538 g/mol
SMILES C=1(C(=CC(=C(C1)OC)SCCCC)OC)CCNC(C=1C=C(C=CC1)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.967505