Spectrum KO000733 for 3-Ethoxybenzoate

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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/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
DTFQMPQJMDEWKJ-UHFFFAOYSA-N
C9H10O3
166.06299417999998
O=C(O)C=1C=CC=C(OCC)C1

Mass Spectral Metadata

NameValue
KO000733
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID E026
166.06299
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
0.5178656086018167
0.37356107268839295
165
[M-H]-
337.6859393938503 ppm
-0.055718179999985296 Da