CID 506249

Chembl522022

Structural Information

Molecular Formula
C22H20BrN3O4
SMILES
COC1=C2C(=CNC2=C(C=C1)Br)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H20BrN3O4/c1-30-17-8-7-16(23)19-18(17)15(13-24-19)20(27)22(29)26-11-9-25(10-12-26)21(28)14-5-3-2-4-6-14/h2-8,13,24H,9-12H2,1H3
InChIKey
NLJKWZBNIWOQAT-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

469.06372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.07100 201.3
[M+Na]+ 492.05294 209.2
[M-H]- 468.05644 208.9
[M+NH4]+ 487.09754 210.7
[M+K]+ 508.02688 197.4
[M+H-H2O]+ 452.06098 198.0
[M+HCOO]- 514.06192 212.6
[M+CH3COO]- 528.07757 210.4
[M+Na-2H]- 490.03839 200.4
[M]+ 469.06317 218.5
[M]- 469.06427 218.5
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