CID 506268

1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-(4,7-difluoro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C21H18F2N4O3
SMILES
C1CN(CCN1C(=O)C2=CC(=CC=C2)N)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)F
InChI
InChI=1S/C21H18F2N4O3/c22-15-4-5-16(23)18-17(15)14(11-25-18)19(28)21(30)27-8-6-26(7-9-27)20(29)12-2-1-3-13(24)10-12/h1-5,10-11,25H,6-9,24H2
InChIKey
OAQZGSFZDCPHTB-UHFFFAOYSA-N
Compound name
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-(4,7-difluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1347 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14198 195.3
[M+Na]+ 435.12392 202.1
[M-H]- 411.12742 198.1
[M+NH4]+ 430.16852 202.6
[M+K]+ 451.09786 195.1
[M+H-H2O]+ 395.13196 183.3
[M+HCOO]- 457.13290 207.0
[M+CH3COO]- 471.14855 202.3
[M+Na-2H]- 433.10937 191.7
[M]+ 412.13415 189.3
[M]- 412.13525 189.3
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.