Spectrum MoNA038758 for AMILORIDE

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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
XSDQTOBWRPYKKA-UHFFFAOYSA-N
C6H8ClN7O
229.047885556
ClC=1N=C(C(O)=NC(=N)N)C(=NC1N)N
InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C6H8ClN7O
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.5983276413388772
0.6432143603765712
230.0551616
[M+H]+
3.016476549337873 ppm
-6.939560000205347E-4 Da