CID 506398

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

Structural Information

Molecular Formula
C21H19BrN4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CC=C3)Br)C(=O)C4=CC=CC=N4
InChI
InChI=1S/C21H19BrN4O3/c1-13-12-25(20(28)17-6-2-3-8-23-17)9-10-26(13)21(29)19(27)14-11-24-16-7-4-5-15(22)18(14)16/h2-8,11,13,24H,9-10,12H2,1H3/t13-/m1/s1
InChIKey
OSGWRAFFEHGQRZ-CYBMUJFWSA-N
Compound name
1-(4-bromo-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

454.06406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.07134 197.2
[M+Na]+ 477.05328 205.9
[M-H]- 453.05678 203.9
[M+NH4]+ 472.09788 206.1
[M+K]+ 493.02722 193.3
[M+H-H2O]+ 437.06132 193.8
[M+HCOO]- 499.06226 207.6
[M+CH3COO]- 513.07791 206.3
[M+Na-2H]- 475.03873 196.9
[M]+ 454.06351 213.4
[M]- 454.06461 213.4
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.