Spectrum MoNA016778 for PABA

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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
C7H7NO2
-1
1.827117
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
1.0948726400888478
0.4982980125846782
138.0544
[M+H]+
9.04327569431965 ppm
-0.0012484640000138825 Da