Dataset

Difethialone

This MassBank record with Accession MSBNK-Eawag-EQ01094105 contains the MS2 mass spectrum of Difethialone with the InChIkey VSVAQRUUFVBBFS-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2
SMILES C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
InChI Key VSVAQRUUFVBBFS-UHFFFAOYSA-N
Molecular Formula C31H23BrO2S
Exact Mass 538.060 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-EQ01094105
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:57:59.390095
MetadataModified 2025-02-09T09:58:17.339141
MetadataPublished 2023-06-16
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL435722 SureChEMBL
91771 PubChem
The data in this table is sourced from UniChem at EBI.