CID 506265

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

Structural Information

Molecular Formula
C21H19ClN4O3
SMILES
C1CN(CCN1C(=O)C2=CC=C(C=C2)N)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)Cl
InChI
InChI=1S/C21H19ClN4O3/c22-16-2-1-3-17-18(16)15(12-24-17)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-6-14(23)7-5-13/h1-7,12,24H,8-11,23H2
InChIKey
PIJSCONHMIBPCL-UHFFFAOYSA-N
Compound name
1-[4-(4-aminobenzoyl)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

410.11456 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12184 194.6
[M+Na]+ 433.10378 201.1
[M-H]- 409.10728 199.6
[M+NH4]+ 428.14838 202.8
[M+K]+ 449.07772 193.9
[M+H-H2O]+ 393.11182 184.6
[M+HCOO]- 455.11276 204.0
[M+CH3COO]- 469.12841 202.1
[M+Na-2H]- 431.08923 192.6
[M]+ 410.11401 192.6
[M]- 410.11511 192.6
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.