RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118183
RefMet name	5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
Systematic name	2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene
Synonyms	PubChem Synonyms
Exact mass	228.006744 (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	C13H8S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44023 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H8S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h2,6-9H,1H3
InChIKey	DZJGBWIIRBMCFS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC#Cc1ccc(c2ccc(C#C)s2)s1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Thiophenes
Sub Class	Bi- and oligothiophenes
Distribution of 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene 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 5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
External Links
Pubchem CID	176914
ChEBI ID	166524
HMDB ID	HMDB0029735
Chemspider ID	154080
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)