CID 3074422

1,2-benzisothiazole-3-carboxamide, n-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-, dihydrochloride

Structural Information

Molecular Formula
C21H24N4O2S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCNC(=O)C3=NSC4=CC=CC=C43
InChI
InChI=1S/C21H24N4O2S/c1-27-18-8-4-3-7-17(18)25-14-12-24(13-15-25)11-10-22-21(26)20-16-6-2-5-9-19(16)28-23-20/h2-9H,10-15H2,1H3,(H,22,26)
InChIKey
FXWOSRWSZZCAGJ-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

396.162 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16928 192.0
[M+Na]+ 419.15122 198.3
[M-H]- 395.15472 198.3
[M+NH4]+ 414.19582 201.8
[M+K]+ 435.12516 192.0
[M+H-H2O]+ 379.15926 181.6
[M+HCOO]- 441.16020 205.0
[M+CH3COO]- 455.17585 200.3
[M+Na-2H]- 417.13667 192.4
[M]+ 396.16145 193.5
[M]- 396.16255 193.5
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