Spectrum VF-NPL-QEHF025310 for 2,6-Dimethoxyquinone

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
C8H8O4
168.042258736
O=C1C=C(OC)C(=O)C(OC)=C1
OLBNOBQOQZRLMP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_UC_2031_p1_G05_8.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.296941336368136
0.6149527454323827
186.0760803222656
[M+NH4]+
25.572409555093447 ppm
-0.004758413734407441 Da