RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029658
RefMet name	Benzofuran
Systematic name	1-benzofuran
Synonyms	PubChem Synonyms
Exact mass	118.041865 (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	C8H6O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	45791 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChIKey	IANQTJSKSUMEQM-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)cco2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzofurans
Sub Class	Benzofurans
Distribution of Benzofuran 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 Benzofuran
External Links
Pubchem CID	9223
ChEBI ID	35260
KEGG ID	C14512
HMDB ID	HMDB0032929
Chemspider ID	8868
EPA CompTox	DTXCID20141
Spectral data for Benzofuran standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)