Spectrum LU048151 for 5-Chlorobenzotriazole

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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/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
PZBQVZFITSVHAW-UHFFFAOYSA-N
C6H4ClN3
153.009374808
ClC=1C=CC=2N=NNC2C1

Mass Spectral Metadata

NameValue
LU048151
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
153.0094
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
15
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
14.776 min
0.1% formic acid
methanol
30220479.86523
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.2037657877410895
0.1854756130464576
152.0021
[M-H]-
0.00784199700768209 ppm
1.192000013361394E-6 Da