Spectrum PT100813 for 3-Indolylacetonitrile

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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
156.18
156.068748256
N#CCC1=CNC=2C=CC=CC21
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
DMCPFOBLJMLSNX-UHFFFAOYSA-N
C10H8N2

Mass Spectral Metadata

NameValue
PT100813
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
30 V
TOF
Continuum
CH3CN/H2O
3.0 kV
23.0 V
[M]+
MS2
positive
2.215723047512267
0.8638467036655687
156.06874