CID 506346

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

Structural Information

Molecular Formula
C22H20FN3O3S2
SMILES
CSC1=CC(=C(C=C1)S)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C22H20FN3O3S2/c1-31-13-5-6-18(30)14(11-13)21(28)25-7-9-26(10-8-25)22(29)20(27)15-12-24-17-4-2-3-16(23)19(15)17/h2-6,11-12,24,30H,7-10H2,1H3
InChIKey
SWEFNDBKRICZQB-UHFFFAOYSA-N
Compound name
1-(4-fluoro-1H-indol-3-yl)-2-[4-(5-methylsulfanyl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.09302 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.10030 202.1
[M+Na]+ 480.08224 209.8
[M-H]- 456.08574 206.1
[M+NH4]+ 475.12684 209.7
[M+K]+ 496.05618 202.1
[M+H-H2O]+ 440.09028 193.8
[M+HCOO]- 502.09122 204.8
[M+CH3COO]- 516.10687 208.9
[M+Na-2H]- 478.06769 197.0
[M]+ 457.09247 203.1
[M]- 457.09357 203.1
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.