Metabolite 1-PP

Name

1-PP

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 164.2077
Monoisotopic: 164.106196404

Chemical Formula

C₈H₁₂N₄

InChI Key

MRBFGEHILMYPTF-UHFFFAOYSA-N

InChI

InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2

IUPAC Name

2-(piperazin-1-yl)pyrimidine

SMILES

C1CN(CCN1)C1=NC=CC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06yx-7900000000-7890a03165f2578c27b2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-ba05d181cba73d2c8c83
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-033016bba57c3060d66f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-0e557e8d624a42ed42c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-4900000000-831ecc48809a10b84e60
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dj-9600000000-dea586b12e57dcd10d67
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9300000000-4d13a31b124bb4fa2757

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	136.8851023	predicted	DarkChem Lite v0.1.0
[M-H]-	126.8069	predicted	DeepCCS 1.0 (2019)
[M+H]+	137.2088023	predicted	DarkChem Lite v0.1.0
[M+H]+	130.63956	predicted	DeepCCS 1.0 (2019)
[M+Na]+	137.5068023	predicted	DarkChem Lite v0.1.0
[M+Na]+	139.47844	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties