CID 3044974

57961-96-3

Structural Information

Molecular Formula

C₂₁H₂₂ClN₃

SMILES

C1CN(CCN1CCC2=NC3=CC=CC=C3C=C2)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H22ClN3/c22-18-6-9-20(10-7-18)25-15-13-24(14-16-25)12-11-19-8-5-17-3-1-2-4-21(17)23-19/h1-10H,11-16H2

InChIKey

HCVHVFHQRUPIKW-UHFFFAOYSA-N

Compound name

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 351.15024 Da
Monoisotopic Mass: 4.7
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]+	352.157516	185.9
[M+Na]+	374.139458	192.4
[M-H]-	350.142964	190.4
[M+NH4]+	369.184063	195.7
[M+K]+	390.113398	183.7
[M+H-H2O]+	334.147500	173.2
[M+HCOO]-	396.148441	195.4
[M+CH3COO]-	410.164091	193.8
[M+Na-2H]-	372.124906	189.5
[M]+	351.14969142	183.5
[M]-	351.15078858	183.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe