Spectrum TUE00167 for Benzotriazole

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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/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
QRUDEWIWKLJBPS-UHFFFAOYSA-N
C6H5N3
119.04834715999999
N1=NC=2C=CC=CC2N1

Mass Spectral Metadata

NameValue
118.04107
TUE00167
2015.11.27
Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
CC BY
Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
CONFIDENCE Reference Standard (Level 1)
119.04835
6550 Q-TOF (Agilent Technologies)
LC-ESI-QTOF
MS2
40.0V
12000 (m/z 120) - 26000 (m/z 1000)
Flow injection
AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
negative
0.6903227081602241
0.35475569542373636
[M-H]-
0.009827087998202597 ppm
-1.1599999822919926E-6 Da