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

13
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

literature stripe

Patent stripe

patents stripe