Spectrum VF-NPL-QEHF025302 for 2,6-Dimethoxyquinone

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
65HCD
NP_UC_2031_p1_G05_9.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.384133710788456
0.47709274294898507
167.0349884033203
[M-H]-
0.03392894116979227 ppm
5.667320294833189E-6 Da