Spectrum CCMSLIB00000078619 for Acebutolol 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
34381-68-5, 37517-30-9 (free base)
C18H29ClN2O4
372.181585088
Cl.O=C(NC1=CC=C(OCC(O)CNC(C)C)C(=C1)C(=O)C)CCC
InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H
KTUFKADDDORSSI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
336.205
1
Plate10_1_20_GC1_01_15743.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
3.0920154774781614
0.4965867289804296
337.212
[M+H]+
106691.20638648694 ppm
-35.97755508800003 Da