RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136876
RefMet name	Nitrosobenzene
Systematic name	nitrosobenzene
Synonyms	PubChem Synonyms
Exact mass	107.037114 (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	C6H5NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51544 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
InChIKey	NLRKCXQQSUWLCH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)N=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Other benzenes
Distribution of Nitrosobenzene in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Nitrosobenzene
External Links
Pubchem CID	11473
ChEBI ID	27986
KEGG ID	C06876
HMDB ID	HMDB0255658
MetaCyc ID	NITROSOBENZENE
EPA CompTox	DTXCID6042444
Spectral data for Nitrosobenzene standards
BMRB ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)