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]+ 452.08302 203.9
[M+Na]+ 474.06496 213.0
[M-H]- 450.06846 211.5
[M+NH4]+ 469.10956 214.9
[M+K]+ 490.03890 205.8
[M+H-H2O]+ 434.07300 196.5
[M+HCOO]- 496.07394 209.8
[M+CH3COO]- 510.08959 212.3
[M+Na-2H]- 472.05041 200.1
[M]+ 451.07519 208.2
[M]- 451.07629 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.