CID 55752

Tiospirone hydrochloride

Structural Information

Molecular Formula
C24H32N4O2S
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54
InChI
InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
InChIKey
ZFZPJDFBJFHYIV-UHFFFAOYSA-N
Compound name
8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

1530
Patents

440.2246 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23188 207.6
[M+Na]+ 463.21382 212.8
[M-H]- 439.21732 213.7
[M+NH4]+ 458.25842 218.4
[M+K]+ 479.18776 206.2
[M+H-H2O]+ 423.22186 196.8
[M+HCOO]- 485.22280 213.7
[M+CH3COO]- 499.23845 213.9
[M+Na-2H]- 461.19927 201.3
[M]+ 440.22405 204.3
[M]- 440.22515 204.3
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