Spectrum LU096954 for 2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole

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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/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)
VTWQUFUBSCXPOW-UHFFFAOYSA-N
C6H4N4O4
196.023254608
O=N(=O)C=1OC(=CC1)C2=NNC(=N)O2

Mass Spectral Metadata

NameValue
LU096954
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
196.0233
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
60
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
11.157 min
0.1% formic acid
methanol
2873739.122803
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
2.031088537579884
0.7696265309537598
195.016
[M-H]-
0.10969356349947862 ppm
2.1391999979414322E-5 Da