Spectrum CCMSLIB00000478437 for Indole-3-carboxylic acid_120169

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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
771-50-6
C9H7NO2
161.047678464
O=C(O)C1=CNC=2C=CC=CC21
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
KMAKOBLIOCQGJP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qToF
161.048
1
P1_C12_conc_GA12_01_2418.mzXML
MS2
GNPS-LIBRARY
Luzzatto, Cichewicz, tal_lk
positive
1.9001966325359467
0.7924435458427657
162.055
[M+H]+
4.001505661620835 ppm
-6.484639999939645E-4 Da