CID 506393

1-[(2r)-4-(5-bromofuran-2-carbonyl)-2-methyl-piperazin-1-yl]-2-(4,7-difluoro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C20H16BrF2N3O4
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)F)C(=O)C4=CC=C(O4)Br
InChI
InChI=1S/C20H16BrF2N3O4/c1-10-9-25(19(28)14-4-5-15(21)30-14)6-7-26(10)20(29)18(27)11-8-24-17-13(23)3-2-12(22)16(11)17/h2-5,8,10,24H,6-7,9H2,1H3/t10-/m1/s1
InChIKey
ACNNHPMSZIYCAG-SNVBAGLBSA-N
Compound name
1-[(2R)-4-(5-bromofuran-2-carbonyl)-2-methylpiperazin-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

479.0292 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.03648 204.7
[M+Na]+ 502.01842 215.6
[M-H]- 478.02192 212.1
[M+NH4]+ 497.06302 215.1
[M+K]+ 517.99236 204.4
[M+H-H2O]+ 462.02646 201.8
[M+HCOO]- 524.02740 214.9
[M+CH3COO]- 538.04305 214.5
[M+Na-2H]- 500.00387 199.7
[M]+ 479.02865 221.8
[M]- 479.02975 221.8
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.