CID 506339

Schembl7661695

Structural Information

Molecular Formula
C22H19BrFN3O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)Br)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H19BrFN3O3/c1-13-12-26(21(29)14-5-3-2-4-6-14)9-10-27(13)22(30)20(28)15-11-25-19-16(23)7-8-17(24)18(15)19/h2-8,11,13,25H,9-10,12H2,1H3/t13-/m1/s1
InChIKey
KDMIGGXROYVWIL-CYBMUJFWSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

471.0594 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.06668 203.8
[M+Na]+ 494.04862 213.0
[M-H]- 470.05212 210.5
[M+NH4]+ 489.09322 213.5
[M+K]+ 510.02256 199.9
[M+H-H2O]+ 454.05666 200.0
[M+HCOO]- 516.05760 214.0
[M+CH3COO]- 530.07325 212.8
[M+Na-2H]- 492.03407 201.4
[M]+ 471.05885 219.2
[M]- 471.05995 219.2
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.