Dataset

8-Methylsulfinyloctyl isothiocyanate

This MassBank record with Accession MSBNK-RIKEN-PR307241 contains the MS2 mass spectrum of 8-Methylsulfinyloctyl isothiocyanate with the InChIkey BCRXKWOQVFKZAG-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
SMILES CS(=O)CCCCCCCCN=C=S
InChI Key BCRXKWOQVFKZAG-UHFFFAOYSA-N
Molecular Formula C10H19NOS2
Exact Mass 233.398 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR307241
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:43.129447
MetadataModified 2025-02-09T17:34:12.736372
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MTBLC91152 Metabolights
HMDB0035923 Human Metabolome Database
SCHEMBL2485837 SureChEMBL
91152 ChEBI
DTXSID40430802 EPA CompTox Dashboard
J1.151.544D Nikkaji
9794659 PubChem
14749413 PubChem: Thomson Pharma
60022802 NMRShiftDB
The data in this table is sourced from UniChem at EBI.