Dataset

2-METHYL-1,3-DINITROBENZENE

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP001614 contains the MS mass spectrum of 2-METHYL-1,3-DINITROBENZENE with the InChIkey XTRDKALNCIHHNI-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
SMILES [O-1][N+1](=O)c(c1)c(C)c(cc1)[N+1]([O-1])=O
InChI Key XTRDKALNCIHHNI-UHFFFAOYSA-N
Molecular Formula C7H6N2O4
Exact Mass 182.033 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP001614
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T15:25:51.508095
MetadataModified 2025-02-09T11:45:57.166234
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-2448599777 Mcule
CB4223533 ChemicalBook
ZINC000001532113 ZINC
HMDB0245521 Human Metabolome Database
ZZZQSC CCDC
DTXSID5020528 EPA CompTox Dashboard
957 ChEBI
C11008 KEGG Ligand
CHEMBL1328508 ChEMBL
506871 eMolecules
11813 PubChem
SCHEMBL472112 SureChEMBL
15171349 PubChem: Thomson Pharma
606-20-2 ACToR
206832 Brenda
957 Rhea
GG7FAV92MK FDA SRS
20123557 NMRShiftDB
The data in this table is sourced from UniChem at EBI.