Spectrum VF-NPL-QEHF004307 for 5,6,7-Trimethoxycoumarin

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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/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
C12H12O5
236.06847348399998
O=C1OC2=CC(OC)=C(OC)C(OC)=C2C=C1
FOBNRKTURPWTQX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_191_p03_A07_NEG_QEHF_800.raw
8
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.7859314635809547
0.6498337442158453
235.06118774414057
[M-H]-
0.04143542162604613 ppm
-9.739859422097652E-6 Da