Spectrum CCMSLIB00000578301 for 4-HYDROXYBENZOATE

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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
99-96-7
135
C7H6O3
138.03169405199998
O=C(O)C1=CC=C(O)C=C1
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
FJKROLUGYXJWQN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
138.032
0
IROA_PLATE_neg_5_A.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
0.6149899790985707
0.2670867543483054
137.024
[M-H]-
3.050939981217497 ppm
-4.1805199998634635E-4 Da