Spectrum LU096902 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
LU096902
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
30
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
11.208 min
0.1% formic acid
methanol
764415.875
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.742889660065656
0.5817908614370191
197.0305
[M+H]+
3.6776438166321945 ppm
-7.246080000129496E-4 Da