RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136353
RefMet name	Trimethyl sulfonium
Systematic name	trimethylsulfanium
Synonyms	PubChem Synonyms
Exact mass	77.042496 (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	C3H9S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41978 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
InChIKey	NRZWQKGABZFFKE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[S+](C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organosulfur compounds
Main Class	Organosulfur compounds
Sub Class	Organosulfur compounds
Distribution of Trimethyl sulfonium 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 Trimethyl sulfonium
External Links
Pubchem CID	1147
ChEBI ID	17434
KEGG ID	C01008
HMDB ID	HMDB0012295
Chemspider ID	1115
MetaCyc ID	TRIMETHYLSULFONIUM
Spectral data for Trimethyl sulfonium standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)