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

11
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.