CID 506373

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

Structural Information

Molecular Formula
C22H20ClN3O3S2
SMILES
CSC1=CC(=C(C=C1)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)Cl)S
InChI
InChI=1S/C22H20ClN3O3S2/c1-31-13-5-6-14(18(30)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
FEJXUKWULXBYRG-UHFFFAOYSA-N
Compound name
1-(4-chloro-1H-indol-3-yl)-2-[4-(4-methylsulfanyl-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.06348 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.07076 204.0
[M+Na]+ 496.05270 212.1
[M-H]- 472.05620 209.5
[M+NH4]+ 491.09730 211.9
[M+K]+ 512.02664 204.2
[M+H-H2O]+ 456.06074 197.2
[M+HCOO]- 518.06168 203.3
[M+CH3COO]- 532.07733 211.1
[M+Na-2H]- 494.03815 199.2
[M]+ 473.06293 208.0
[M]- 473.06403 208.0
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.