Spectrum CCMSLIB00005464059 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
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
C7H6O3
138.03169405199998
O=C(O)C1=CC=C(O)C=C1
FJKROLUGYXJWQN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
138.032
-1
MSV000084493/peak/mzXML/GNPS00004_E8_n.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
negative
0.5879621834975559
0.19968564051003218
137.024
[M-H]-
3.050939981217497 ppm
-4.1805199998634635E-4 Da