CID 506310

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

Structural Information

Molecular Formula
C22H20ClN3O3
SMILES
C[C@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CC=C3)Cl)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H20ClN3O3/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)16-12-24-18-9-5-8-17(23)19(16)18/h2-9,12,14,24H,10-11,13H2,1H3/t14-/m0/s1
InChIKey
GBJKWNYMIDOCHM-AWEZNQCLSA-N
Compound name
1-[(2S)-4-benzoyl-2-methylpiperazin-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

409.11932 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12660 195.5
[M+Na]+ 432.10854 202.4
[M-H]- 408.11204 200.7
[M+NH4]+ 427.15314 204.2
[M+K]+ 448.08248 195.1
[M+H-H2O]+ 392.11658 185.2
[M+HCOO]- 454.11752 203.9
[M+CH3COO]- 468.13317 203.2
[M+Na-2H]- 430.09399 192.9
[M]+ 409.11877 195.1
[M]- 409.11987 195.1
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.