CID 506309

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(5,6-dichloro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C22H19Cl2N3O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=CC(=C(C=C32)Cl)Cl)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H19Cl2N3O3/c1-13-12-26(21(29)14-5-3-2-4-6-14)7-8-27(13)22(30)20(28)16-11-25-19-10-18(24)17(23)9-15(16)19/h2-6,9-11,13,25H,7-8,12H2,1H3/t13-/m1/s1
InChIKey
OGEMVGCNADIWPD-CYBMUJFWSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5,6-dichloro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.08035 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.08763 200.0
[M+Na]+ 466.06957 208.1
[M-H]- 442.07307 204.8
[M+NH4]+ 461.11417 208.2
[M+K]+ 482.04351 200.2
[M+H-H2O]+ 426.07761 190.3
[M+HCOO]- 488.07855 203.5
[M+CH3COO]- 502.09420 207.4
[M+Na-2H]- 464.05502 196.2
[M]+ 443.07980 201.5
[M]- 443.08090 201.5
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.