RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0021452
RefMet name	Rasagiline
Systematic name	(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
Synonyms	PubChem Synonyms
Exact mass	171.104799 (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	C12H13N	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43523 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
InChIKey	RUOKEQAAGRXIBM-GFCCVEGCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C#CCN[C@@H]1CCc2ccccc12 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Indanes
Sub Class	Indanes
Distribution of Rasagiline in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Rasagiline
External Links
Pubchem CID	3052776
ChEBI ID	63620
HMDB ID	HMDB0015454
Chemspider ID	2314553
EPA CompTox	DTXCID10197238
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)