Dataset

2-Methyl-5-Nitrobenzenesulfonic Acid

This MassBank record with Accession MSBNK-Eawag-EQ500952 contains the MS2 mass spectrum of 2-Methyl-5-Nitrobenzenesulfonic Acid with the InChIkey ZDTXQHVBLWYPHS-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
InChI Key ZDTXQHVBLWYPHS-UHFFFAOYSA-N
Molecular Formula C7H7NO5S
Exact Mass 217.005 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-EQ500952
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:33:51.933675
MetadataModified 2025-02-09T09:47:09.986752
MetadataPublished 2021-03-16
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
16155685 PubChem: Thomson Pharma
121-03-9 ACToR
67120 ChEBI
1121926 eMolecules
SCHEMBL709336 SureChEMBL
20207361 NMRShiftDB
JBO1Z0PMOH FDA SRS
MCULE-1154432570 Mcule
ZINC000001700068 ZINC
DTXSID4026975 EPA CompTox Dashboard
CHEMBL3183957 ChEMBL
CB5153277 ChemicalBook
8458 PubChem
The data in this table is sourced from UniChem at EBI.