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2-[(4-Chlorophenyl)sulfanyl]propanoic acid
SpectraBase Compound ID 8DoWdFNZm9
InChI InChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
InChIKey NKBXBKKXOZFZPI-UHFFFAOYSA-N
Mol Weight 216.68 g/mol
Molecular Formula C9H9ClO2S
Exact Mass 216.001178 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B6dQx6bWhZl
Name 2-[(4-Chlorophenyl)sulfanyl]propanoic acid
Comments Computed using HOSE algorithm
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Exact Mass 216.001178402 u
Formula C9H9ClO2S
InChI InChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
InChIKey NKBXBKKXOZFZPI-UHFFFAOYSA-N
SMILES C(SC1=CC=C(C=C1)Cl)(C)C(=O)O