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1-Pyrrolidinecarbothioic acid, 2-(2-acetyl-3-oxobutyl)-, methyl ester

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

1-Pyrrolidinecarbothioic acid, 2-(2-acetyl-3-oxobutyl)-, methyl ester
SpectraBase Compound ID Fa4HWBB84CB
InChI InChI=1S/C12H19NO3S/c1-8(14)11(9(2)15)7-10-5-4-6-13(10)12(16)17-3/h10-11H,4-7H2,1-3H3
InChIKey XOQNDVOXPABVHL-UHFFFAOYSA-N
Mol Weight 257.35 g/mol
Molecular Formula C12H19NO3S
Exact Mass 257.108565 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CrHWi0FzaGg
Name 1-Pyrrolidinecarbothioic acid, 2-(2-acetyl-3-oxobutyl)-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 257.108564647 u
Formula C12H19NO3S
InChI InChI=1S/C12H19NO3S/c1-8(14)11(9(2)15)7-10-5-4-6-13(10)12(16)17-3/h10-11H,4-7H2,1-3H3
InChIKey XOQNDVOXPABVHL-UHFFFAOYSA-N
Molecular Weight 257.348 g/mol
SMILES C(=O)(SC)N1CCCC1CC(C(=O)C)C(=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.960788