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2C-5-Toet 2pr

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

2C-5-Toet 2pr
SpectraBase Compound ID 9xcMceCPzMu
InChI InChI=1S/C18H31NOS/c1-6-10-19(11-7-2)12-9-16-14-18(21-5)15(8-3)13-17(16)20-4/h13-14H,6-12H2,1-5H3
InChIKey MYKUXLQXNDVTPU-UHFFFAOYSA-N
Mol Weight 309.51 g/mol
Molecular Formula C18H31NOS
Exact Mass 309.212636 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6VRZYYsAzTT
Name 2C-5-Toet 2pr
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 309.212635795 u
Formula C18H31NOS
InChI InChI=1S/C18H31NOS/c1-6-10-19(11-7-2)12-9-16-14-18(21-5)15(8-3)13-17(16)20-4/h13-14H,6-12H2,1-5H3
InChIKey MYKUXLQXNDVTPU-UHFFFAOYSA-N
Molecular Weight 309.512 g/mol
SMILES C=1(C(=CC(=C(C1)SC)CC)OC)CCN(CCC)CCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964144