CID 3073070

1,2-benzisothiazole-3-carboxamide, n-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-, hydrochloride, hydrate (2:2:1)

Structural Information

Molecular Formula
C23H25N5OS2
SMILES
C1CN(CCN1CCCCNC(=O)C2=NSC3=CC=CC=C32)C4=NSC5=CC=CC=C54
InChI
InChI=1S/C23H25N5OS2/c29-23(21-17-7-1-3-9-19(17)30-25-21)24-11-5-6-12-27-13-15-28(16-14-27)22-18-8-2-4-10-20(18)31-26-22/h1-4,7-10H,5-6,11-16H2,(H,24,29)
InChIKey
BVKLJQKPEWBBEW-UHFFFAOYSA-N
Compound name
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

451.15005 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.15733 196.9
[M+Na]+ 474.13927 210.3
[M+NH4]+ 469.18387 204.9
[M+K]+ 490.11321 201.6
[M-H]- 450.14277 202.5
[M+Na-2H]- 472.12472 204.3
[M]+ 451.14950 201.3
[M]- 451.15060 201.3
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