Dataset

Pyrazolynate

This MassBank record with Accession MSBNK-Waters-WA000116 contains the MS2 mass spectrum of Pyrazolynate with the InChIkey ASRAWSBMDXVNLX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3
SMILES Cc(c3)ccc(c3)S(=O)(=O)Oc(n(C)2)c(c(C)n2)C(=O)c(c1)c(Cl)cc(Cl)c1
InChI Key ASRAWSBMDXVNLX-UHFFFAOYSA-N
Molecular Formula C19H16Cl2N2O4S
Exact Mass 438.021 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000116
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:35.857786
MetadataModified 2024-01-11T22:49:36.032520
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID1058133 EPA CompTox Dashboard
8657 ChEBI
ZINC000001532169 ZINC
J1.089H Nikkaji
W6095Q94N6 FDA SRS
SCHEMBL54517 SureChEMBL
42619 PubChem
14857009 PubChem: Thomson Pharma
103678-91-7 ACToR
58011-68-0 ACToR
CB5404832 ChemicalBook
32231704 eMolecules
C11123 KEGG Ligand
The data in this table is sourced from UniChem at EBI.