CID 10527371

780739-84-6

Structural Information

Molecular Formula
C27H34N4S
SMILES
C1CN(CCC1SC2=NC3=CC=CC=C3C=C2)CCCN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C27H34N4S/c1-2-8-24(9-3-1)31-21-19-30(20-22-31)16-6-15-29-17-13-25(14-18-29)32-27-12-11-23-7-4-5-10-26(23)28-27/h1-5,7-12,25H,6,13-22H2
InChIKey
ISEBAGCOGKQJEY-UHFFFAOYSA-N
Compound name
2-[1-[3-(4-phenylpiperazin-1-yl)propyl]piperidin-4-yl]sulfanylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.25043 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.25771 208.3
[M+Na]+ 469.23965 210.3
[M-H]- 445.24315 212.8
[M+NH4]+ 464.28425 211.8
[M+K]+ 485.21359 200.9
[M+H-H2O]+ 429.24769 193.9
[M+HCOO]- 491.24863 211.9
[M+CH3COO]- 505.26428 212.2
[M+Na-2H]- 467.22510 206.9
[M]+ 446.24988 201.5
[M]- 446.25098 201.5
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.