Metabolite Free Piperazine Derivative

Name

Free Piperazine Derivative

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1X8JI3451K

CAS number

Not Available

Weight

Average: 289.333
Monoisotopic: 289.153874877

Chemical Formula

C₁₄H₁₉N₅O₂

InChI Key

APKHJGDGWQDBGM-UHFFFAOYSA-N

InChI

InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)

IUPAC Name

6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine

SMILES

COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCNCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-242f424997b52efb92e1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-d3655408f8a6816337f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-dcb0e8cb8860b4219eb7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-e219129af3e645149dbd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ba-1390000000-4edf5a11058e79584c27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2390000000-53518937c5aeddf3def3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-d3655408f8a6816337f8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0190000000-061050171328612de161
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-5e1959e5e5deec027815
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-ebf67899f56f092be102
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00r2-1190000000-091376c102d2ac0d099e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0019-2390000000-204413c09726869cfb00

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.5113423	predicted	DarkChem Lite v0.1.0
[M-H]-	182.5113423	predicted	DarkChem Lite v0.1.0
[M-H]-	163.54015	predicted	DeepCCS 1.0 (2019)
[M-H]-	163.54015	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.6916423	predicted	DarkChem Lite v0.1.0
[M+H]+	182.6916423	predicted	DarkChem Lite v0.1.0
[M+H]+	165.89815	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.89815	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.9367423	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.9367423	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.9913	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.9913	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties