Spectrum KO000505 for 4-Chlorobenzoate

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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/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
XRHGYUZYPHTUJZ-UHFFFAOYSA-N
C7H5ClO2
155.99780708
O=C(O)C1=CC=C(Cl)C=C1

Mass Spectral Metadata

NameValue
KO000505
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 C104
155.99781
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.6234007224455821
0.2997923769196128
155
[M-H]-
61.08980645154266 ppm
0.009468919999989112 Da