Dataset

2-METHYLSULFONYLMETHYL-3,4,5-TRIACETOXYBENZYL METHYL ETHER; CI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006700 contains the MS mass spectrum of 2-METHYLSULFONYLMETHYL-3,4,5-TRIACETOXYBENZYL METHYL ETHER with the InChIkey CHKJWAVWUXAAQN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H20O9S/c1-9(17)23-14-6-12(7-22-4)13(8-26(5,20)21)15(24-10(2)18)16(14)25-11(3)19/h6H,7-8H2,1-5H3
SMILES COCc(c1)c(CS(C)(=O)=O)c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)1
InChI Key CHKJWAVWUXAAQN-UHFFFAOYSA-N
Molecular Formula C16H20O9S
Exact Mass 388.083 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-JP006700
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MetadataPublished 2016-01-19
Related Molecule
  • [2,3-diacetyloxy-5-(methoxymethyl)-4-(methylsulfonylmethyl)phenyl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J182.755C Nikkaji
    14261268 PubChem
    ZINC000014589684 ZINC
    The data in this table is sourced from UniChem at EBI.