Dataset

Acibenzolar-S-methyl

This MassBank record with Accession MSBNK-Eawag-EQ00350202 contains the MS2 mass spectrum of Acibenzolar-S-methyl with the InChIkey UELITFHSCLAHKR-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
SMILES CSC(=O)C1=C2C(=CC=C1)N=NS2
InChI Key UELITFHSCLAHKR-UHFFFAOYSA-N
Molecular Formula C8H6N2OS2
Exact Mass 209.992 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-EQ00350202
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:55:37.760012
MetadataModified 2025-02-09T09:55:37.965069
MetadataPublished 2024-06-14
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
86412 PubChem
PD085582 ProbesDrugs
BCW6119347 FDA SRS
15171917 PubChem: Thomson Pharma
73178 ChEBI
SCHEMBL50864 SureChEMBL
135158-54-2 ACToR
10440773 eMolecules
163595 Brenda
ZINC000005734520 ZINC
139474 Brenda
12088 Brenda
135353 Brenda
CHEMBL425055 ChEMBL
DTXSID1032519 EPA CompTox Dashboard
RUVMUT CCDC
J737.150K Nikkaji
The data in this table is sourced from UniChem at EBI.