Spectrum CCMSLIB00005721668 for NCGC00385172-01!7-methoxy-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one [IIN-based on: CCMSLIB00000848780]

Rating: (*)★(*)★(*)★(*)★(*)☆

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/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3
C15H14O4
258.089208928
O=C1OC2=C(C=C1)C=CC(OC)=C2C3OC3C(=C)C
YTDNHMHONBWCBV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
258.09
1
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.765245958034677
0.6674284426282876
276.125
[M+NH4]+
10.100237211514713 ppm
-0.0027889280000295003 Da