CID 71678414

1449413-23-3

Structural Information

Molecular Formula
C21H19BrN4O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)Br
InChI
InChI=1S/C21H19BrN4O4/c1-30-15-12-24-19(22)17-16(15)14(11-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)13-5-3-2-4-6-13/h2-6,11-12,23H,7-10H2,1H3
InChIKey
ZUWXGTVLPSDVFF-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

470.05896 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.06624 200.0
[M+Na]+ 493.04818 202.7
[M+NH4]+ 488.09278 200.9
[M+K]+ 509.02212 205.2
[M-H]- 469.05168 200.1
[M+Na-2H]- 491.03363 201.6
[M]+ 470.05841 198.9
[M]- 470.05951 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe