CID 1241330

7-chloro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]quinoline

Structural Information

Molecular Formula
C20H20ClN3O3S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
InChI
InChI=1S/C20H20ClN3O3S/c1-27-16-3-5-17(6-4-16)28(25,26)24-12-10-23(11-13-24)20-8-9-22-19-14-15(21)2-7-18(19)20/h2-9,14H,10-13H2,1H3
InChIKey
PKUCUTHJWYFCDC-UHFFFAOYSA-N
Compound name
7-chloro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.0914 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.09868 196.0
[M+Na]+ 440.08062 204.3
[M-H]- 416.08412 202.0
[M+NH4]+ 435.12522 204.0
[M+K]+ 456.05456 197.3
[M+H-H2O]+ 400.08866 185.5
[M+HCOO]- 462.08960 200.8
[M+CH3COO]- 476.10525 204.0
[M+Na-2H]- 438.06607 198.9
[M]+ 417.09085 198.5
[M]- 417.09195 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.