CID 506443

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(4-nitrophenyl)indol-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C27H21FN4O5
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CN(C4=C3C(=CC=C4)F)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C27H21FN4O5/c28-22-7-4-8-23-24(22)21(17-31(23)19-9-11-20(12-10-19)32(36)37)25(33)27(35)30-15-13-29(14-16-30)26(34)18-5-2-1-3-6-18/h1-12,17H,13-16H2
InChIKey
XHJWCOULUAOTAC-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(4-nitrophenyl)indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1496 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.15688 215.4
[M+Na]+ 523.13882 218.1
[M-H]- 499.14232 223.5
[M+NH4]+ 518.18342 217.8
[M+K]+ 539.11276 208.2
[M+H-H2O]+ 483.14686 205.8
[M+HCOO]- 545.14780 228.5
[M+CH3COO]- 559.16345 234.0
[M+Na-2H]- 521.12427 215.1
[M]+ 500.14905 210.7
[M]- 500.15015 210.7
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.