Spectrum CCMSLIB00000078435 for Azasetron HCl

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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
123040-16-4
C17H21Cl2N3O3
385.09599689199996
Cl.O=C(NC1CN2CCC1CC2)C3=CC(Cl)=CC4=C3OCC(=O)N4C
InChI=1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H
DBMKBKPJYAHLQP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
349.119
1
Plate7_1_20_GD2_01_15767.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
2.525476599932866
0.4735814315058694
350.127
[M+H]+
102754.0489365286 ppm
-35.97696689199995 Da