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Cocaine

View entire compound with spectra: 3 NMR, 1 FTIR, and 10 MS (GC)

Cocaine
SpectraBase Compound ID IF7MhkKKIfC
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-N
Mol Weight 303.36 g/mol
Molecular Formula C17H21NO4
Exact Mass 303.147058 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B2Ghxx1s2FM
Name Cocaine
Alternate Name(s) Benzoylmethylecgonine 1.alpha.H,5.alpha.H-Tropane-2.beta.-carboxylic acid, 3.beta.-hydroxy-, methyl ester, benzoate (ester) Methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
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Formula C17H21NO4
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-N
Molecular Weight 303.358 g/mol
SMILES C1C[C@@]2([C@@]([C@@](C[C@]1(N2C)[H])([H])OC(=O)c1ccccc1)([H])C(OC)=O)[H]
SPLASH splash10-001i-9400000000-836d720f81d013211622
Source of Spectrum SWG-33-3670-0
Wiley ID 1810427