Spectrum VF-NPL-QEHF004378 for Methyl 3,4,5-trimethoxycinnamate

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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/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
C13H16O5
252.099773612
O=C(OC)C=CC1=CC(OC)=C(OC)C(OC)=C1
KLXHCGFNNUQTEY-AATRIKPKSA-N

Mass Spectral Metadata

NameValue
MS2
35HCD
MX_C2_201_p13_H11_POS_QEHF_834.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
direct injection
4.210057159871208
0.7084299661018674
291.0629272460938
[M+K]+
464.32009457513976 ppm
-0.1351463659062233 Da