Spectrum MoNA035805 for IS_INDOLE-2,4,5,6,7-D5-3-ACETIC 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
C10H9NO2
175.063328528
O=C(O)CC1=CNC=2C=CC=CC21
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
SEOVTRFCIGRIMH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C10H9NO2
negative
10 eV
Sonnenburg Lab MS2 Library C18 negative method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
0.6223036787383539
0.31980082895423795
179.087424
[M-H]-
28094.49909782604 ppm
5.031371471999989 Da