Dataset

7-Methylsulfenylheptyl isothiocyanate

This MassBank record with Accession MSBNK-RIKEN-PR303494 contains the MS2 mass spectrum of 7-Methylsulfenylheptyl isothiocyanate with the InChIkey LDIRGNDMTOGVRB-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3
SMILES CSCCCCCCCN=C=S
InChI Key LDIRGNDMTOGVRB-UHFFFAOYSA-N
Molecular Formula C9H17NS2
Exact Mass 203.372 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-PR303494
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:20.361117
MetadataModified 2024-01-11T20:42:20.553725
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
10125146 PubChem
70006621 NMRShiftDB
180375 ChEBI
15114615 PubChem: Thomson Pharma
160734 Brenda
HMDB0038440 Human Metabolome Database
ZINC000002506687 ZINC
J385.657G Nikkaji
50104728 BindingDB
CHEMBL3593948 ChEMBL
SCHEMBL5352877 SureChEMBL
The data in this table is sourced from UniChem at EBI.