CID 21274462

1279029-86-5

Structural Information

Molecular Formula

C₉H₁₂ClN₃

SMILES

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

InChI

InChI=1S/C9H12ClN3/c10-9-7-8(1-2-12-9)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2

InChIKey

CVBPSGWUINXSQC-UHFFFAOYSA-N

Compound name

1-(2-chloropyridin-4-yl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 197.07198 Da
Monoisotopic Mass: 1.3
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	142.2
[M+Na]+	220.06120	149.0
[M-H]-	196.06470	142.2
[M+NH4]+	215.10580	157.0
[M+K]+	236.03514	143.8
[M+H-H2O]+	180.06924	133.4
[M+HCOO]-	242.07018	153.5
[M+CH3COO]-	256.08583	152.7
[M+Na-2H]-	218.04665	148.1
[M]+	197.07143	137.0
[M]-	197.07253	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe