CID 5312149

209481-20-9

Structural Information

Molecular Formula
C20H22ClN3O3S2
SMILES
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4
InChI
InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
InChIKey
LOCQRDBFWSXQQI-UHFFFAOYSA-N
Compound name
5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

74
References

359
Patents

451.0791 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.08638 201.0
[M+Na]+ 474.06832 210.0
[M-H]- 450.07182 207.7
[M+NH4]+ 469.11292 211.1
[M+K]+ 490.04226 201.8
[M+H-H2O]+ 434.07636 194.4
[M+HCOO]- 496.07730 204.3
[M+CH3COO]- 510.09295 209.1
[M+Na-2H]- 472.05377 201.5
[M]+ 451.07855 205.0
[M]- 451.07965 205.0
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