RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136935
RefMet name	Neostigmine bromide
Systematic name	[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide
Synonyms	PubChem Synonyms
Exact mass	302.062989 (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	C12H19BrN2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52733 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKey	LULNWZDBKTWDGK-UHFFFAOYSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C.[Br-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Other benzenes
Distribution of Neostigmine bromide 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 Neostigmine bromide
External Links
Pubchem CID	8246
ChEBI ID	179557
KEGG ID	C08197
EPA CompTox	DTXCID703360
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)