CID 3073072

1,2-benzisothiazole-3-carboxamide, n-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-n-methyl-, monohydrochloride

Structural Information

Molecular Formula
C24H27N5OS2
SMILES
CN(CCCCN1CCN(CC1)C2=NSC3=CC=CC=C32)C(=O)C4=NSC5=CC=CC=C54
InChI
InChI=1S/C24H27N5OS2/c1-27(24(30)22-18-8-2-4-10-20(18)31-25-22)12-6-7-13-28-14-16-29(17-15-28)23-19-9-3-5-11-21(19)32-26-23/h2-5,8-11H,6-7,12-17H2,1H3
InChIKey
AKAGMBZAYKLABH-UHFFFAOYSA-N
Compound name
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

465.1657 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.17298 205.0
[M+Na]+ 488.15492 213.7
[M-H]- 464.15842 212.9
[M+NH4]+ 483.19952 215.2
[M+K]+ 504.12886 207.1
[M+H-H2O]+ 448.16296 196.9
[M+HCOO]- 510.16390 213.7
[M+CH3COO]- 524.17955 213.2
[M+Na-2H]- 486.14037 203.5
[M]+ 465.16515 210.9
[M]- 465.16625 210.9
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