CID 506377

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

Structural Information

Molecular Formula
C28H24ClN3O3S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2SCC3=CC=CC=C3)C(=O)C(=O)C4=CNC5=C4C(=CC=C5)Cl
InChI
InChI=1S/C28H24ClN3O3S/c29-22-10-6-11-23-25(22)21(17-30-23)26(33)28(35)32-15-13-31(14-16-32)27(34)20-9-4-5-12-24(20)36-18-19-7-2-1-3-8-19/h1-12,17,30H,13-16,18H2
InChIKey
YIKOKQCAIUMGNN-UHFFFAOYSA-N
Compound name
1-[4-(2-benzylsulfanylbenzoyl)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

517.1227 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.12998 220.0
[M+Na]+ 540.11192 225.6
[M-H]- 516.11542 227.8
[M+NH4]+ 535.15652 224.4
[M+K]+ 556.08586 217.1
[M+H-H2O]+ 500.11996 209.4
[M+HCOO]- 562.12090 223.3
[M+CH3COO]- 576.13655 225.6
[M+Na-2H]- 538.09737 215.6
[M]+ 517.12215 221.6
[M]- 517.12325 221.6
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.