Spectrum CCMSLIB00000427267 for 2-(3-(8-hydroxyoctyl)phenoxy)acetic 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
InChI=1S/C16H24O4/c17-11-6-4-2-1-3-5-8-14-9-7-10-15(12-14)20-13-16(18)19/h7,9-10,12,17H,1-6,8,11,13H2,(H,18,19)
C16H24O4
280.167459248
O=C(O)COC1=CC=CC(=C1)CCCCCCCCO
VLZBAUBSGZIQDU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Other
qTof
280.167
-1
f.lucasmauriz/LDT297_neg.mgf;
MS2
GNPS-LIBRARY
Lucas Marques, lucasmauriz, Norberto Lopes
negative
1.0697367434032348
0.40534805038100064
279.159
[M-H]-
4.238616702373956 ppm
-0.0011832480000180112 Da