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Bicyclo[2.2.1]heptane, 2-chloro-3-[(2,4-dinitrophenyl)thio]-, (2R,3R)-

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Bicyclo[2.2.1]heptane, 2-chloro-3-[(2,4-dinitrophenyl)thio]-, (2R,3R)-
SpectraBase Compound ID FMQhHZ5hUm8
InChI InChI=1S/C13H13ClN2O4S/c14-12-7-1-2-8(5-7)13(12)21-11-4-3-9(15(17)18)6-10(11)16(19)20/h3-4,6-8,12-13H,1-2,5H2/t7-,8+,12-,13-/m0/s1
InChIKey JFVNTJRMFWWEKC-XXHBBNRNSA-N
Mol Weight 328.77 g/mol
Molecular Formula C13H13ClN2O4S
Exact Mass 328.028456 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GdoaK9ZpvaX
Name Bicyclo[2.2.1]heptane, 2-chloro-3-[(2,4-dinitrophenyl)thio]-, (2R,3R)-
Comments Computed using HOSE algorithm
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Exact Mass 328.028455777 u
Formula C13H13ClN2O4S
InChI InChI=1S/C13H13ClN2O4S/c14-12-7-1-2-8(5-7)13(12)21-11-4-3-9(15(17)18)6-10(11)16(19)20/h3-4,6-8,12-13H,1-2,5H2/t7-,8+,12-,13-/m0/s1
InChIKey JFVNTJRMFWWEKC-XXHBBNRNSA-N
Molecular Weight 328.770 g/mol
SMILES [C@]1([C@@]2(C[C@]([C@@]1(SC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)[H])(CC2)[H])[H])(Cl)[H]