CID 217751

N-(3-(cyclohexylamino)propyl)-1,2-benzisothiazole-3-carboxamide monohydrochloride

Structural Information

Molecular Formula
C17H23N3OS
SMILES
C1CCC(CC1)NCCCNC(=O)C2=NSC3=CC=CC=C32
InChI
InChI=1S/C17H23N3OS/c21-17(16-14-9-4-5-10-15(14)22-20-16)19-12-6-11-18-13-7-2-1-3-8-13/h4-5,9-10,13,18H,1-3,6-8,11-12H2,(H,19,21)
InChIKey
QTELIBYGSWGHPC-UHFFFAOYSA-N
Compound name
N-[3-(cyclohexylamino)propyl]-1,2-benzothiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1562 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.163476 170.9
[M+Na]+ 340.145418 175.2
[M-H]- 316.148924 176.0
[M+NH4]+ 335.190023 186.4
[M+K]+ 356.119358 170.0
[M+H-H2O]+ 300.153460 162.6
[M+HCOO]- 362.154401 187.2
[M+CH3COO]- 376.170051 180.5
[M+Na-2H]- 338.130866 173.1
[M]+ 317.15565142 169.9
[M]- 317.15674858 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.