CID 506348

1-[4-(5-bromo-2-sulfanyl-benzoyl)piperazin-1-yl]-2-(4-fluoro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C21H17BrFN3O3S
SMILES
C1CN(CCN1C(=O)C2=C(C=CC(=C2)Br)S)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C21H17BrFN3O3S/c22-12-4-5-17(30)13(10-12)20(28)25-6-8-26(9-7-25)21(29)19(27)14-11-24-16-3-1-2-15(23)18(14)16/h1-5,10-11,24,30H,6-9H2
InChIKey
CNSNMXPFSFFZQF-UHFFFAOYSA-N
Compound name
1-[4-(5-bromo-2-sulfanylbenzoyl)piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.0158 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.02308 197.0
[M+Na]+ 512.00502 207.4
[M-H]- 488.00852 204.1
[M+NH4]+ 507.04962 207.1
[M+K]+ 527.97896 194.1
[M+H-H2O]+ 472.01306 195.0
[M+HCOO]- 534.01400 203.6
[M+CH3COO]- 548.02965 206.6
[M+Na-2H]- 509.99047 194.7
[M]+ 489.01525 215.0
[M]- 489.01635 215.0
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.