Dataset

2-(Methylthio)benzothiazole

This MassBank record with Accession MSBNK-Antwerp_Univ-AN124504 contains the MS2 mass spectrum of 2-(Methylthio)benzothiazole with the InChIkey UTBVIMLZIRIFFR-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
SMILES	CSC1=NC2=CC=CC=C2S1
InChI Key	UTBVIMLZIRIFFR-UHFFFAOYSA-N
Molecular Formula	C8H7NS2
Exact Mass	181.002 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN124504
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:07.447053
MetadataModified	2025-02-08T18:52:29.703753
MetadataPublished	2021-08-13

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
15195191	PubChem: Thomson Pharma
SCHEMBL316415	SureChEMBL
64036-43-7	ACToR
31621-01-9	ACToR
615-22-5	ACToR
2748L341KY	FDA SRS
11989	PubChem
484952	eMolecules
MCULE-2534878471	Mcule
10023598	NMRShiftDB
94975	Brenda
MTBLC1217	Metabolights
1217	ChEBI
C10910	KEGG Ligand
CHEMBL1303065	ChEMBL
MESBSZ	CCDC
HMDB0303335	Human Metabolome Database
J37.327C	Nikkaji
ZINC000000156707	ZINC
DTXSID70274236	EPA CompTox Dashboard
CB1666364	ChemicalBook
The data in this table is sourced from UniChem at EBI.