Dataset

5-Chloro-2-methyl-3(2H)-isothiazolone

This MassBank record with Accession MSBNK-Eawag-EQ00028008 contains the MS2 mass spectrum of 5-Chloro-2-methyl-3(2H)-isothiazolone with the InChIkey DHNRXBZYEKSXIM-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
SMILES	CN1SC(Cl)=CC1=O
InChI Key	DHNRXBZYEKSXIM-UHFFFAOYSA-N
Molecular Formula	C4H4ClNOS
Exact Mass	148.970 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00028008
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T10:08:12.245093
MetadataModified	2025-02-09T10:08:12.403780
MetadataPublished	2024-06-14
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB4132565	ChemicalBook
68958	Brenda
PD013634	ProbesDrugs
14747874	PubChem: Thomson Pharma
SCHEMBL20686	SureChEMBL
33344	PubChem
DEL7T5QRPN	FDA SRS
55965-84-9	ACToR
26172-55-4	ACToR
137662-59-0	ACToR
474168	eMolecules
DB14197	DrugBank
J40.688K	Nikkaji
5-CHLORO-2-METHYL-4-ISOTHIAZOLIN-3-ONE	rxnorm
ZINC000002002061	ZINC
XIFRIO	CCDC
HMDB0246766	Human Metabolome Database
DTXSID9034286	EPA CompTox Dashboard
CHEMBL1738962	ChEMBL
53621	ChEBI
The data in this table is sourced from UniChem at EBI.