Spectrum VF-NPL-LTQ005702 for 2-methoxy-5-methyl-3-(2-methylbut-3-en-2-yl)chromen-4-one

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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/C16H18O3/c1-6-16(3,4)13-14(17)12-10(2)8-7-9-11(12)19-15(13)18-5/h6-9H,1H2,2-5H3
C16H18O3
258.12559443600003
O=C1C=2C(OC(OC)=C1C(C=C)(C)C)=CC=CC2C
WAPMVTHIMHEOAB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_6_p01_F02_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
259.1177716936384
M+H
60.94812508762892 ppm
-0.015792742361611545 Da