Dataset

2-Isopropylthioxanthone

This MassBank record with Accession MSBNK-Athens_Univ-AU246502 contains the MS2 mass spectrum of 2-Isopropylthioxanthone with the InChIkey KTALPKYXQZGAEG-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3
SMILES CC(C)C1=CC=C2SC3=C(C=CC=C3)C(=O)C2=C1
InChI Key KTALPKYXQZGAEG-UHFFFAOYSA-N
Molecular Formula C16H14OS
Exact Mass 254.077 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU246502
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T10:07:38.462822
MetadataModified 2025-02-08T19:08:33.179479
MetadataPublished 2019-04-05
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-9643064565 Mcule
20208178 NMRShiftDB
ZINC000004018711 ZINC
2726080 eMolecules
5495-84-1 ACToR
SCHEMBL41594 SureChEMBL
79633 PubChem
PD158958 ProbesDrugs
15196846 PubChem: Thomson Pharma
54KUS6SE2T FDA SRS
BIYQUY CCDC
CHEMBL3184930 ChEMBL
J210.557H Nikkaji
DTXSID1044691 EPA CompTox Dashboard
CB3702402 ChemicalBook
The data in this table is sourced from UniChem at EBI.