CID 10526361

Ns00116553

Structural Information

Molecular Formula
C23H28N4O2S
SMILES
C1CCC2=C(C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54
InChI
InChI=1S/C23H28N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10H,1-2,5-8,11-16H2
InChIKey
WPHIJPAZRBKVBU-UHFFFAOYSA-N
Compound name
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1933 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20058 203.1
[M+Na]+ 447.18252 210.0
[M-H]- 423.18602 208.8
[M+NH4]+ 442.22712 213.7
[M+K]+ 463.15646 203.0
[M+H-H2O]+ 407.19056 193.3
[M+HCOO]- 469.19150 210.8
[M+CH3COO]- 483.20715 210.3
[M+Na-2H]- 445.16797 197.4
[M]+ 424.19275 203.0
[M]- 424.19385 203.0
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

No patent data available for this compound.