Spectrum CCMSLIB00004751441 for Isoeugenitol

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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
C11H10O4
206.0579088
O=C1C=C(OC=2C1=C(O)C=C(O)C2C)C
InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3
XSSGQRFNGHRFBC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
positive
LC-ESI
Isolated
qTof
206.058
1
POS_024_Isoeugenitol.mzXML
MS2
LDB_POSITIVE
Joel BOUSTIE Pierre LE POGAM, Damien OLIVIER, dolivierj
1.9428914278806597
0.22770547142683442
207.067
[M+H]+
5.414672545601396 ppm
0.0011212000000000444 Da