Metabolite Byproduct (piperaquine)

Name

Byproduct (piperaquine)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9JZN0X101D

CAS number

Not Available

Weight

Average: 247.73
Monoisotopic: 247.0876252

Chemical Formula

C₁₃H₁₄ClN₃

InChI Key

DNXNPMDUDGUXOB-UHFFFAOYSA-N

InChI

InChI=1S/C13H14ClN3/c14-10-1-2-11-12(9-10)16-4-3-13(11)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2

IUPAC Name

7-chloro-4-(piperazin-1-yl)quinoline

SMILES

ClC1=CC2=C(C=C1)C(=CC=N2)N1CCNCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-06402c638f9a3eab55e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9010000000-5415739adb6ba0d443f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-802fd0760eaf5d2ab175
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9010000000-8ab070038b5dca2c829b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ktf-2980000000-6e813af754a1fe49d020
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9440000000-b749caa89cae518a3cb3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	151.1504	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.54597	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.4585	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties