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]+ 318.16348 170.9
[M+Na]+ 340.14542 175.2
[M-H]- 316.14892 176.0
[M+NH4]+ 335.19002 186.4
[M+K]+ 356.11936 170.0
[M+H-H2O]+ 300.15346 162.6
[M+HCOO]- 362.15440 187.2
[M+CH3COO]- 376.17005 180.5
[M+Na-2H]- 338.13087 173.1
[M]+ 317.15565 169.9
[M]- 317.15675 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.