CID 6481408

Schembl4061563

Structural Information

Molecular Formula
C21H18N2O3S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CSC4=CC=CC=C43
InChI
InChI=1S/C21H18N2O3S/c24-19(17-14-27-18-9-5-4-8-16(17)18)21(26)23-12-10-22(11-13-23)20(25)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKey
SSPFQHXDIDHNKI-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

378.10382 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11110 188.3
[M+Na]+ 401.09304 194.3
[M-H]- 377.09654 196.0
[M+NH4]+ 396.13764 199.9
[M+K]+ 417.06698 189.1
[M+H-H2O]+ 361.10108 179.3
[M+HCOO]- 423.10202 200.1
[M+CH3COO]- 437.11767 197.3
[M+Na-2H]- 399.07849 186.6
[M]+ 378.10327 188.5
[M]- 378.10437 188.5
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