CID 1241326

708238-13-5

Structural Information

Molecular Formula
C19H18ClN3O2S
SMILES
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H18ClN3O2S/c20-15-6-7-17-18(14-15)21-9-8-19(17)22-10-12-23(13-11-22)26(24,25)16-4-2-1-3-5-16/h1-9,14H,10-13H2
InChIKey
QJRPMZWTWYPYKW-UHFFFAOYSA-N
Compound name
4-[4-(benzenesulfonyl)piperazin-1-yl]-7-chloroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

18
Patents

387.0808 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.08808 188.3
[M+Na]+ 410.07002 196.7
[M-H]- 386.07352 194.1
[M+NH4]+ 405.11462 197.5
[M+K]+ 426.04396 189.0
[M+H-H2O]+ 370.07806 178.0
[M+HCOO]- 432.07900 193.4
[M+CH3COO]- 446.09465 196.7
[M+Na-2H]- 408.05547 192.1
[M]+ 387.08025 188.8
[M]- 387.08135 188.8
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