CID 1284909

Mls000693418

Structural Information

Molecular Formula
C20H20ClN3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
InChI
InChI=1S/C20H20ClN3O2S/c1-15-2-5-17(6-3-15)27(25,26)24-12-10-23(11-13-24)20-8-9-22-19-14-16(21)4-7-18(19)20/h2-9,14H,10-13H2,1H3
InChIKey
BPGLPAIFJLXHAK-UHFFFAOYSA-N
Compound name
7-chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

11
Patents

401.09647 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10375 193.3
[M+Na]+ 424.08569 202.0
[M-H]- 400.08919 199.3
[M+NH4]+ 419.13029 202.2
[M+K]+ 440.05963 194.2
[M+H-H2O]+ 384.09373 182.9
[M+HCOO]- 446.09467 198.0
[M+CH3COO]- 460.11032 201.5
[M+Na-2H]- 422.07114 195.9
[M]+ 401.09592 194.5
[M]- 401.09702 194.5
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.