CID 506372

1-[4-(benzothiophene-7-carbonyl)piperazin-1-yl]-2-(4-chloro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C23H18ClN3O3S
SMILES
C1CN(CCN1C(=O)C2=CC=CC3=C2SC=C3)C(=O)C(=O)C4=CNC5=C4C(=CC=C5)Cl
InChI
InChI=1S/C23H18ClN3O3S/c24-17-5-2-6-18-19(17)16(13-25-18)20(28)23(30)27-10-8-26(9-11-27)22(29)15-4-1-3-14-7-12-31-21(14)15/h1-7,12-13,25H,8-11H2
InChIKey
XFNAZACMGHHBOQ-UHFFFAOYSA-N
Compound name
1-[4-(1-benzothiophene-7-carbonyl)piperazin-1-yl]-2-(4-chloro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.07574 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.083016 203.9
[M+Na]+ 474.064958 213.0
[M-H]- 450.068464 211.5
[M+NH4]+ 469.109563 214.9
[M+K]+ 490.038898 205.8
[M+H-H2O]+ 434.073000 196.5
[M+HCOO]- 496.073941 209.8
[M+CH3COO]- 510.089591 212.3
[M+Na-2H]- 472.050406 200.1
[M]+ 451.07519142 208.2
[M]- 451.07628858 208.2
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.