CID 9848499

Du125530

Structural Information

Molecular Formula
C23H26ClN3O5S
SMILES
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=C5C(=CC(=C4)Cl)OCCO5
InChI
InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2
InChIKey
LYXKFNHUJJDTIA-UHFFFAOYSA-N
Compound name
2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

39
Patents

491.12817 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.13545 211.9
[M+Na]+ 514.11739 225.7
[M+NH4]+ 509.16199 219.6
[M+K]+ 530.09133 216.4
[M-H]- 490.12089 218.2
[M+Na-2H]- 512.10284 215.8
[M]+ 491.12762 216.5
[M]- 491.12872 216.5
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