Dataset

Methyl toluene-4-sulfonate

This MassBank record with Accession MSBNK-Eawag-EQ01110002 contains the MS2 mass spectrum of Methyl toluene-4-sulfonate with the InChIkey VUQUOGPMUUJORT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
SMILES COS(=O)(=O)C1=CC=C(C)C=C1
InChI Key VUQUOGPMUUJORT-UHFFFAOYSA-N
Molecular Formula C8H10O3S
Exact Mass 186.035 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01110002
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:10:37.962991
MetadataModified 2025-02-09T10:10:38.149506
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
484100 eMolecules
CHEMBL5189891 ChEMBL
26351-19-9 ACToR
SCHEMBL27524 SureChEMBL
80-48-8 ACToR
14940900 PubChem: Thomson Pharma
6645 PubChem
DTXSID4052550 EPA CompTox Dashboard
ZINC000001599128 ZINC
MCULE-9431039746 Mcule
4SU69KI68L FDA SRS
J54.424H Nikkaji
FOXXEW CCDC
CB0511898 ChemicalBook
The data in this table is sourced from UniChem at EBI.