CID 10647668

2-((1-(3-(4-benzyl-1-piperazinyl)propyl)-4-piperidinyl)thio)quinoline trihydrochloride

Structural Information

Molecular Formula
C28H36N4S
SMILES
C1CN(CCC1SC2=NC3=CC=CC=C3C=C2)CCCN4CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C28H36N4S/c1-2-7-24(8-3-1)23-32-21-19-31(20-22-32)16-6-15-30-17-13-26(14-18-30)33-28-12-11-25-9-4-5-10-27(25)29-28/h1-5,7-12,26H,6,13-23H2
InChIKey
FYXYTSMGEUZFCJ-UHFFFAOYSA-N
Compound name
2-[1-[3-(4-benzylpiperazin-1-yl)propyl]piperidin-4-yl]sulfanylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.26608 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.27336 212.1
[M+Na]+ 483.25530 213.6
[M-H]- 459.25880 216.4
[M+NH4]+ 478.29990 215.0
[M+K]+ 499.22924 204.1
[M+H-H2O]+ 443.26334 197.4
[M+HCOO]- 505.26428 215.3
[M+CH3COO]- 519.27993 215.6
[M+Na-2H]- 481.24075 210.2
[M]+ 460.26553 205.6
[M]- 460.26663 205.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.