RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136642
RefMet name	Dipropyl disulfide
Systematic name	1-(propyldisulfanyl)propane
Synonyms	PubChem Synonyms
Exact mass	150.053694 (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	C6H14S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44899 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChIKey	ALVPFGSHPUPROW-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCSSCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organosulfur compounds
Main Class	Organosulfur compounds
Sub Class	Organic disulfides
Distribution of Dipropyl disulfide 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 Dipropyl disulfide
External Links
Pubchem CID	12377
ChEBI ID	45758
KEGG ID	C08373
HMDB ID	HMDB0031472
Chemspider ID	11871
EPA CompTox	DTXCID302096
PhytoHub DB	PHUB000760
Spectral data for Dipropyl disulfide standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)