Spectrum LU112303 for 2-(Ethyl(3-methylphenyl)amino)acetonitrile

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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
InChI=1S/C11H14N2/c1-3-13(8-7-12)11-6-4-5-10(2)9-11/h4-6,9H,3,8H2,1-2H3
XLAYCZJJQWGFAZ-UHFFFAOYSA-N
C11H14N2
174.115698448
N#CCN(C1=CC=CC(=C1)C)CC

Mass Spectral Metadata

NameValue
LU112303
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
174.1157
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
45
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
15.747 min
0.1% formic acid
methanol
14212187.75
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.5720764573860475
0.5439011272827845
175.123
[M+H]+
3.8170200373394065 ppm
-6.68447999998989E-4 Da