RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136279
RefMet name	Dimethyl sulfone
Systematic name	methanesulfonylmethane
Synonyms	PubChem Synonyms
Exact mass	94.008852 (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	C2H6O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38684 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
InChIKey	HHVIBTZHLRERCL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CS(=O)(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organosulfur compounds
Main Class	Organosulfur compounds
Sub Class	Sulfones
Distribution of Dimethyl sulfone 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 Dimethyl sulfone
External Links
Pubchem CID	6213
ChEBI ID	9349
KEGG ID	C11142
HMDB ID	HMDB0004983
Chemspider ID	5978
MetaCyc ID	CPD-10437
EPA CompTox	DTXCID2023937
Spectral data for Dimethyl sulfone standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)