Spectrum VF-NPL-LTQ000810 for 6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-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/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-8H,2,4,9H2,1H3
C15H14O5
274.084123548
O=C1OC(=CC(OC)=C1)CCC2=CC=C3OCOC3=C2
BYHVZDRLSCCTND-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
74005.6019790604 ppm
21.985398644106454 Da
MX_C1_304_p13_F07_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.2676172431442465
0.8003693925490889
297.07749219210643
M+H