Spectrum CCMSLIB00000424767 for 2,4,5-trimethoxybenzoic acid

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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
490-64-2
InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
C10H12O5
212.06847348399998
O=C(O)C1=CC(OC)=C(OC)C=C1OC
KVZUCOGWKYOPID-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Lysate
qTof
212.068
1
f.10mauriz/1_BR_POS_K_100Ev.mgf;
MS2
GNPS-LIBRARY
Lucas Marques, 10mauriz, Norberto Lopes
positive
1.3531564793053636
0.512742358462761
251.033
[M+K]+
532.8920261479097 ppm
-0.13377348399998823 Da