Spectrum VF-NPL-QEHF004373 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
252.09977361199998
O=C(OC)C=CC1=CC(OC)=C(OC)C(OC)=C1
KLXHCGFNNUQTEY-AATRIKPKSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_201_p13_H11_NEG_QEHF_840.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.5742192226873244
0.4931118316343315
251.09249877929693
[M-H]-
0.004648872225272909 ppm
1.1672969435494451E-6 Da