CID 506378

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

Structural Information

Molecular Formula
C21H17Cl2N3O3S
SMILES
C1CN(CCN1C(=O)C2=C(C=C(C=C2)Cl)S)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)Cl
InChI
InChI=1S/C21H17Cl2N3O3S/c22-12-4-5-13(17(30)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
UKKXARQPLIAXRE-UHFFFAOYSA-N
Compound name
1-(4-chloro-1H-indol-3-yl)-2-[4-(4-chloro-2-sulfanylbenzoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.03677 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.04405 200.4
[M+Na]+ 484.02599 209.1
[M-H]- 460.02949 205.8
[M+NH4]+ 479.07059 208.9
[M+K]+ 499.99993 201.5
[M+H-H2O]+ 444.03403 192.6
[M+HCOO]- 506.03497 199.9
[M+CH3COO]- 520.05062 207.9
[M+Na-2H]- 482.01144 195.8
[M]+ 461.03622 204.2
[M]- 461.03732 204.2
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.