RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200125
RefMet name	Chloromethylisothiazolinone
Systematic name	5-chloro-2-methyl-1,2-thiazol-3(2H)-one
Synonyms	PubChem Synonyms
Exact mass	148.970212 (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	C4H4ClNOS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	58674 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	DHNRXBZYEKSXIM-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1c(=O)cc(Cl)s1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organohalogen compounds
Main Class	Organohalogen compounds
Sub Class	Organochlorides
Distribution of Chloromethylisothiazolinone 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 Chloromethylisothiazolinone
External Links
Pubchem CID	33344
ChEBI ID	53621
HMDB ID	HMDB0246766
EPA CompTox	DTXCID7014286
Spectral data for Chloromethylisothiazolinone standards
MassBank(EU)	View MS spectra