CID 597870

1722-14-1

Structural Information

Molecular Formula

C₉H₁₂ClN₃

SMILES

C1CCN(CC1)C2=CC(=NC=N2)Cl

InChI

InChI=1S/C9H12ClN3/c10-8-6-9(12-7-11-8)13-4-2-1-3-5-13/h6-7H,1-5H2

InChIKey

MJONHQHUVJXBRU-UHFFFAOYSA-N

Compound name

4-chloro-6-piperidin-1-ylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 197.07198 Da
Monoisotopic Mass: 2.5
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]+	198.07926	141.7
[M+Na]+	220.06120	148.9
[M-H]-	196.06470	143.1
[M+NH4]+	215.10580	157.2
[M+K]+	236.03514	144.7
[M+H-H2O]+	180.06924	132.6
[M+HCOO]-	242.07018	154.5
[M+CH3COO]-	256.08583	152.9
[M+Na-2H]-	218.04665	148.1
[M]+	197.07143	138.3
[M]-	197.07253	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe