Spectrum MoNA038748 for 4-AMINOBENZOIC 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
ALYNCZNDIQEVRV-UHFFFAOYSA-N
C7H7NO2
137.047678464
O=C(O)C1=CC=C(N)C=C1
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C7H7NO2
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
0.8731022624155231
0.4198734347252699
138.0549545
[M+H]+
5.0267228909396 ppm
-6.939639999927749E-4 Da