CID 506367

1-[4-(2-chloro-6-sulfanyl-benzoyl)piperazin-1-yl]-2-(4-fluoro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C21H17ClFN3O3S
SMILES
C1CN(CCN1C(=O)C2=C(C=CC=C2Cl)S)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C21H17ClFN3O3S/c22-13-3-1-6-16(30)18(13)20(28)25-7-9-26(10-8-25)21(29)19(27)12-11-24-15-5-2-4-14(23)17(12)15/h1-6,11,24,30H,7-10H2
InChIKey
QSGUCIJPNFDDNU-UHFFFAOYSA-N
Compound name
1-[4-(2-chloro-6-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

445.0663 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.07358 199.1
[M+Na]+ 468.05552 207.7
[M-H]- 444.05902 203.7
[M+NH4]+ 463.10012 207.5
[M+K]+ 484.02946 200.0
[M+H-H2O]+ 428.06356 189.9
[M+HCOO]- 490.06450 202.4
[M+CH3COO]- 504.08015 206.7
[M+Na-2H]- 466.04097 194.4
[M]+ 445.06575 200.7
[M]- 445.06685 200.7
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.