Analyte Name

Cocaine Hydrochloride

CAS Number

53-21-4

Molecular Formula

C17 H21 N O4 . Cl H

Molecular Weight

339.81

Measured Value

1.0 mg/mL

Accurate Mass

339.1237

SMILES

Cl.COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3

InChI

InChI=1S/C17H21NO4.ClH/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;1H/t12-,13+,14-,15+;/m0./s1

IUPAC

methyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate;hydrochloride

Alternate CAS Number

Free base: 50-36-2

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Single Solution

Matrix

Acetonitrile