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2-[2-(5,6-Dimethyl-1H-benzimidazol-2-ylthio)acetamido]benzoic acid

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2-[2-(5,6-Dimethyl-1H-benzimidazol-2-ylthio)acetamido]benzoic acid
SpectraBase Compound ID 8ZsLoeFe6oV
InChI InChI=1S/C18H17N3O3S/c1-10-7-14-15(8-11(10)2)21-18(20-14)25-9-16(22)19-13-6-4-3-5-12(13)17(23)24/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKey QNSKNMXVQLGIPC-UHFFFAOYSA-N
Mol Weight 355.41 g/mol
Molecular Formula C18H17N3O3S
Exact Mass 355.099063 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F4H46pi9Yng
Name 2-[2-(5,6-Dimethyl-1H-benzimidazol-2-ylthio)acetamido]benzoic acid
Comments Computed using HOSE algorithm
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Exact Mass 355.099062590 u
Formula C18H17N3O3S
InChI InChI=1S/C18H17N3O3S/c1-10-7-14-15(8-11(10)2)21-18(20-14)25-9-16(22)19-13-6-4-3-5-12(13)17(23)24/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKey QNSKNMXVQLGIPC-UHFFFAOYSA-N
Molecular Weight 355.412 g/mol
SMILES C12=CC(C)=C(C=C2NC(=N1)SCC(NC=1C(C(O)=O)=CC=CC1)=O)C