RefMet Compound Details

MW structure37937 (View MW Metabolite Database details)
RefMet nameRanitidine
Systematic namedimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine
SMILESCN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass314.141263 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC13H22N4O3SView other entries in RefMet with this formula
InChIInChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
InChIKeyVMXUWOKSQNHOCA-UKTHLTGXSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic nitrogen compounds
Main ClassAmines
Sub ClassAralkylamines
Pubchem CID3001055
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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