CID 506480

1-(4-benzoylpiperazin-1-yl)-2-(1-methylsulfonylindol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C22H21N3O5S
SMILES
CS(=O)(=O)N1C=C(C2=CC=CC=C21)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H21N3O5S/c1-31(29,30)25-15-18(17-9-5-6-10-19(17)25)20(26)22(28)24-13-11-23(12-14-24)21(27)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKey
VXHLOTOTUCKQAH-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(1-methylsulfonylindol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.12018 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.12746 201.9
[M+Na]+ 462.10940 208.1
[M-H]- 438.11290 208.6
[M+NH4]+ 457.15400 209.4
[M+K]+ 478.08334 203.6
[M+H-H2O]+ 422.11744 192.8
[M+HCOO]- 484.11838 211.0
[M+CH3COO]- 498.13403 223.9
[M+Na-2H]- 460.09485 200.9
[M]+ 439.11963 204.0
[M]- 439.12073 204.0
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.