Spectrum MoNA038828 for CHLOROQUINE

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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
C18H26ClN3
WHTVZRBIWZFKQO-UHFFFAOYSA-N
319.181525512
ClC=1C=CC=2C(=NC=CC2NC(C)CCCN(CC)CC)C1
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C18H26ClN3
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.416068411383976
0.6149906970615647
320.1888015
[M+H]+
2.1675086597204007 ppm
-6.940119999967465E-4 Da