Spectrum LU053552 for Cetirizine

Rating: (*)(*)(*)(*)(*)

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/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
ZKLPARSLTMPFCP-UHFFFAOYSA-N
C21H25ClN2O3
388.15537034
O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3

Mass Spectral Metadata

NameValue
LU053552
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
388.1554
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
30
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
16.306 min
0.1% formic acid
methanol
6665072.595703
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.758692021036602
0.3294957582002221
387.1481
[M-H]-
0.014619728210863735 ppm
5.659999999352294E-6 Da