CID 3368658

2275590-29-7

Structural Information

Molecular Formula

C₈H₁₁ClN₄

SMILES

C1CN(CCN1)C2=NC(=NC=C2)Cl

InChI

InChI=1S/C8H11ClN4/c9-8-11-2-1-7(12-8)13-5-3-10-4-6-13/h1-2,10H,3-6H2

InChIKey

SFYYCOYORWAGQC-UHFFFAOYSA-N

Compound name

2-chloro-4-piperazin-1-ylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 198.06723 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.07451	142.5
[M+Na]+	221.05645	149.7
[M-H]-	197.05995	141.2
[M+NH4]+	216.10105	155.8
[M+K]+	237.03039	144.6
[M+H-H2O]+	181.06449	132.9
[M+HCOO]-	243.06543	152.7
[M+CH3COO]-	257.08108	152.6
[M+Na-2H]-	219.04190	148.9
[M]+	198.06668	137.3
[M]-	198.06778	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe