RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137382
RefMet name	CGH 2466
Systematic name	4-(3,4-dichlorophenyl)-5-(4-pyridyl)thiazol-2-amine
Synonyms	PubChem Synonyms
Exact mass	320.989424 (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	C14H9Cl2N3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70587 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)
InChIKey	BEPGKLOHQTXUHX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1c1c(c2ccncc2)sc(N)n1)Cl)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Azoles
Sub Class	Thiazoles
Distribution of CGH 2466 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 CGH 2466
External Links
Pubchem CID	5282339
ChEBI ID	34599
KEGG ID	C14128
EPA CompTox	DTXCID80366070
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)