Spectrum VF-NPL-QEHF004315 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
35HCD
MX_C2_191_p03_A07_POS_QEHF_796.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.044436729334912
0.6711793370285399
254.102294921875
[M+NH4]+
18.72695453789447 ppm
-0.004758562124976606 Da