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2-(2,4-Dinitro-phenylsulfanyl)-1-propyl-1H-benzoimidazole

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

2-(2,4-Dinitro-phenylsulfanyl)-1-propyl-1H-benzoimidazole
SpectraBase Compound ID xvnCyyWvBm
InChI InChI=1S/C16H14N4O4S/c1-2-9-18-13-6-4-3-5-12(13)17-16(18)25-15-8-7-11(19(21)22)10-14(15)20(23)24/h3-8,10H,2,9H2,1H3
InChIKey JHYHCAJBMDNIDM-UHFFFAOYSA-N
Mol Weight 358.37 g/mol
Molecular Formula C16H14N4O4S
Exact Mass 358.073576 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3TIArUDi6Zz
Name 2-(2,4-Dinitro-phenylsulfanyl)-1-propyl-1H-benzoimidazole
Comments Computed using HOSE algorithm
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Exact Mass 358.073576117 u
Formula C16H14N4O4S
InChI InChI=1S/C16H14N4O4S/c1-2-9-18-13-6-4-3-5-12(13)17-16(18)25-15-8-7-11(19(21)22)10-14(15)20(23)24/h3-8,10H,2,9H2,1H3
InChIKey JHYHCAJBMDNIDM-UHFFFAOYSA-N
Molecular Weight 358.372 g/mol
SMILES C1(=NC=2C=CC=CC2N1CCC)SC1=C(N(=O)=O)C=C(N(=O)=O)C=C1