CID 506374

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

Structural Information

Molecular Formula
C21H17BrClN3O3S
SMILES
C1CN(CCN1C(=O)C2=C(C=C(C=C2)Br)S)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)Cl
InChI
InChI=1S/C21H17BrClN3O3S/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
NRPQWZLAHHNZTN-UHFFFAOYSA-N
Compound name
1-[4-(4-bromo-2-sulfanylbenzoyl)piperazin-1-yl]-2-(4-chloro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.98624 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.99352 196.4
[M+Na]+ 527.97546 207.8
[M-H]- 503.97896 205.0
[M+NH4]+ 523.02006 207.1
[M+K]+ 543.94940 193.8
[M+H-H2O]+ 487.98350 195.9
[M+HCOO]- 549.98444 199.8
[M+CH3COO]- 564.00009 206.5
[M+Na-2H]- 525.96091 194.8
[M]+ 504.98569 217.5
[M]- 504.98679 217.5
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.