RefMet Compound Details

MW structure	67596 (View MW Metabolite Database details)
RefMet name	Methaphenilene
Systematic name	N,N-dimethyl-N'-phenyl-N'-(2-thienylmethyl)ethane-1,2-diamine
SMILES	CN(C)CCN(Cc1cccs1)c1ccccc1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	260.134720 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H20N2S	View other entries in RefMet with this formula
InChI	InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3
InChIKey	LDYJXVUOVPVZKA-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic nitrogen compounds
Main Class	Amines
Sub Class	Dialkylarylamines
Pubchem CID	10306
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)