RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0202418
RefMet name	Triticonazole
Systematic name	(5E)-5-[(4-chlorophenyl)methylene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol
Synonyms	PubChem Synonyms
Exact mass	317.129490 (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	C17H20ClN3O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	210987 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	PPDBOQMNKNNODG-NTEUORMPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)CC/C(=C\c2ccc(cc2)Cl)/C1(Cn1cncn1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Halobenzenes
Sub Class	Chlorobenzenes
Distribution of Triticonazole 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 Triticonazole
External Links
Pubchem CID	6537961
ChEBI ID	84005
HMDB ID	HMDB0259283
Chemspider ID	5020874
Spectral data for Triticonazole standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)