Spectrum VF-NPL-QEHF003709 for 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal

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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/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3
C15H14O4
258.089208928
O=CC(C1=C(OC)C=CC=2C=CC(=O)OC21)=C(C)C
PBAZKMWQUBDDLZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_133_p18_A04_POS_QEHF_414.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.655166379214303
0.4694431088345987
297.0523681640625
[M+K]+
454.9391905970643 ppm
-0.13514076393749974 Da