Spectrum LU049854 for Prodiamine

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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/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3
RSVPPPHXAASNOL-UHFFFAOYSA-N
C13H17F3N4O4
350.12018968399997
O=N(=O)C=1C=C(C(N)=C(C1N(CCC)CCC)N(=O)=O)C(F)(F)F

Mass Spectral Metadata

NameValue
LU049854
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
350.1202
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
19.704 min
0.1% formic acid
methanol
59497018.40234
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
4.508768844946168
0.9047200526033096
349.1129
[M-H]-
0.03919648902323087 ppm
-1.3683999952718295E-5 Da