Dataset

Sulfallate

This MassBank record with Accession MSBNK-Eawag-EQ01140006 contains the MS2 mass spectrum of Sulfallate with the InChIkey XJCLWVXTCRQIDI-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3
SMILES CCN(CC)C(=S)SCC(=C)Cl
InChI Key XJCLWVXTCRQIDI-UHFFFAOYSA-N
Molecular Formula C8H14ClNS2
Exact Mass 223.026 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-EQ01140006
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:23:37.101407
MetadataModified 2025-02-09T09:55:56.543478
MetadataPublished 2023-04-27
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J4.707D Nikkaji
DTXSID7021289 EPA CompTox Dashboard
82218 ChEBI
ZINC000001733836 ZINC
CB8270999 ChemicalBook
C19096 KEGG Ligand
CHEMBL538146 ChEMBL
SCHEMBL136254 SureChEMBL
7216 PubChem
95-06-7 ACToR
7U7BI7173J FDA SRS
510215 eMolecules
The data in this table is sourced from UniChem at EBI.