CID 506363

1-(4-fluoro-1h-indol-3-yl)-2-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C21H18FN3O3S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2S)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C21H18FN3O3S/c22-15-5-3-6-16-18(15)14(12-23-16)19(26)21(28)25-10-8-24(9-11-25)20(27)13-4-1-2-7-17(13)29/h1-7,12,23,29H,8-11H2
InChIKey
XOAHJZXHTDLHTG-UHFFFAOYSA-N
Compound name
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.1053 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.11258 194.5
[M+Na]+ 434.09452 201.7
[M-H]- 410.09802 198.8
[M+NH4]+ 429.13912 203.1
[M+K]+ 450.06846 195.0
[M+H-H2O]+ 394.10256 184.6
[M+HCOO]- 456.10350 202.3
[M+CH3COO]- 470.11915 202.1
[M+Na-2H]- 432.07997 190.7
[M]+ 411.10475 193.3
[M]- 411.10585 193.3
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.