Dataset

4-Nitro-1,2-phenylenediamine

This MassBank record with Accession MSBNK-Eawag-EQ01108305 contains the MS2 mass spectrum of 4-Nitro-1,2-phenylenediamine with the InChIkey RAUWPNXIALNKQM-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2
SMILES NC1=C(N)C=C(C=C1)[N+]([O-])=O
InChI Key RAUWPNXIALNKQM-UHFFFAOYSA-N
Molecular Formula C6H7N3O2
Exact Mass 153.054 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-EQ01108305
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:01:13.010113
MetadataModified 2025-02-09T10:01:13.207522
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5111791 PubChem
67116 ChEBI
15041550 PubChem: Thomson Pharma
99-56-9 ACToR
SCHEMBL78293 SureChEMBL
5A9AX7Y0TT FDA SRS
MCULE-1032714780 Mcule
20045271 NMRShiftDB
ZINC000003860878 ZINC
CB1453625 ChemicalBook
HMDB0246528 Human Metabolome Database
DTXSID9020958 EPA CompTox Dashboard
RIRMAH CCDC
478331 eMolecules
CHEMBL433721 ChEMBL
C19384 KEGG Ligand
The data in this table is sourced from UniChem at EBI.