Dataset

Nitrothal-Isopropyl; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01138501 contains the MS2 mass spectrum of Nitrothal-Isopropyl with the InChIkey VJAWBEFMCIINFU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3
SMILES CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C
InChI Key VJAWBEFMCIINFU-UHFFFAOYSA-N
Molecular Formula C14H17NO6
Exact Mass 295.106 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-EQ01138501
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MetadataPublished 2023-04-27
Related Molecule
  • dipropan-2-yl 5-nitrobenzene-1,3-dicarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:82026 chebi
    CHEMBL1892508 chembl
    54627 surechembl
    43704 pubchem
    U6ZG3TTM2S fdasrs
    Molport-006-119-662 molport
    The data in this table is sourced from UniChem at EBI.