Spectrum CCMSLIB00000847453 for NCGC00386036-01!5,6,7-trimethoxychromen-2-one

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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
n/a
n/a
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
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
236.068
1
positive
G12_GG12_01_2729.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.521648025954126
0.7076223499634668
237.075
[M+H]+
6.0887229779275245 ppm
-0.0014434839999921678 Da