Spectrum FiehnHILIC000081 for 3-Indoleacetonitrile

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
DMCPFOBLJMLSNX-UHFFFAOYSA-N
C10H8N2
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

Mass Spectral Metadata

NameValue
M + 0
8.023833
1441
positive
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.0825292354928018
0.3363066158468933
157.0775
[M+H]+
4.976804443628005 ppm
7.817439999939779E-4 Da