CID 506391

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

Structural Information

Molecular Formula
C21H18F2N4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)F)C(=O)C4=CC=CC=N4
InChI
InChI=1S/C21H18F2N4O3/c1-12-11-26(20(29)16-4-2-3-7-24-16)8-9-27(12)21(30)19(28)13-10-25-18-15(23)6-5-14(22)17(13)18/h2-7,10,12,25H,8-9,11H2,1H3/t12-/m1/s1
InChIKey
PLVQOMKYQQNFHO-GFCCVEGCSA-N
Compound name
1-(4,7-difluoro-1H-indol-3-yl)-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1347 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14198 196.2
[M+Na]+ 435.12392 203.8
[M-H]- 411.12742 198.1
[M+NH4]+ 430.16852 202.6
[M+K]+ 451.09786 196.7
[M+H-H2O]+ 395.13196 183.4
[M+HCOO]- 457.13290 206.0
[M+CH3COO]- 471.14855 203.1
[M+Na-2H]- 433.10937 192.6
[M]+ 412.13415 192.1
[M]- 412.13525 192.1
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.