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2C-T-7-M (deamino-HOOC-)

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

2C-T-7-M (deamino-HOOC-)
SpectraBase Compound ID ETU8AfBtGCx
InChI InChI=1S/C13H18O4S/c1-4-5-18-12-8-10(16-2)9(7-13(14)15)6-11(12)17-3/h6,8H,4-5,7H2,1-3H3,(H,14,15)
InChIKey UFQLYUWQFZFZEL-UHFFFAOYSA-N
Mol Weight 270.34 g/mol
Molecular Formula C13H18O4S
Exact Mass 270.09258 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Fs6GfeCZTNb
Name 2C-T-7-m (Deamino-hooc-) P717
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 270.092580230 u
Formula C13H18O4S
InChI InChI=1S/C13H18O4S/c1-4-5-18-12-8-10(16-2)9(7-13(14)15)6-11(12)17-3/h6,8H,4-5,7H2,1-3H3,(H,14,15)
InChIKey UFQLYUWQFZFZEL-UHFFFAOYSA-N
Molecular Weight 270.343 g/mol
SMILES C1(=C(SCCC)C=C(OC)C(=C1)CC(=O)O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.924239