Spectrum CCMSLIB00000578346 for AZELAIC ACID

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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
123-99-9
2266
C9H16O4
188.104858992
O=C(O)CCCCCCCC(=O)O
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
BDJRBEYXGGNYIS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
188.105
0
IROA_PLATE_neg_6_A.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
1.5306254472567056
0.4457283490333187
187.097
[M-H]-
3.115987963491309 ppm
-5.829920000053335E-4 Da