CID 1241327

774549-97-2

Structural Information

Molecular Formula
C19H17Cl2N3O2S
SMILES
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)S(=O)(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H17Cl2N3O2S/c20-14-1-4-16(5-2-14)27(25,26)24-11-9-23(10-12-24)19-7-8-22-18-13-15(21)3-6-17(18)19/h1-8,13H,9-12H2
InChIKey
GIEHIZKCIZLXLF-UHFFFAOYSA-N
Compound name
7-chloro-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

32
Patents

421.04184 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.04912 193.1
[M+Na]+ 444.03106 202.4
[M-H]- 420.03456 198.6
[M+NH4]+ 439.07566 201.7
[M+K]+ 460.00500 194.4
[M+H-H2O]+ 404.03910 183.2
[M+HCOO]- 466.04004 193.2
[M+CH3COO]- 480.05569 201.1
[M+Na-2H]- 442.01651 195.5
[M]+ 421.04129 195.2
[M]- 421.04239 195.2
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