CID 254096

8-bromo-4-((2,4-dichlorobenzyl)thio)cinnoline

Structural Information

Molecular Formula
C15H9BrCl2N2S
SMILES
C1=CC2=C(C(=C1)Br)N=NC=C2SCC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H9BrCl2N2S/c16-12-3-1-2-11-14(7-19-20-15(11)12)21-8-9-4-5-10(17)6-13(9)18/h1-7H,8H2
InChIKey
NWDBGKIHWASMOV-UHFFFAOYSA-N
Compound name
8-bromo-4-[(2,4-dichlorophenyl)methylsulfanyl]cinnoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.9047 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.91198 163.5
[M+Na]+ 420.89392 179.2
[M-H]- 396.89742 171.1
[M+NH4]+ 415.93852 179.9
[M+K]+ 436.86786 163.7
[M+H-H2O]+ 380.90196 163.6
[M+HCOO]- 442.90290 168.8
[M+CH3COO]- 456.91855 177.1
[M+Na-2H]- 418.87937 169.6
[M]+ 397.90415 187.8
[M]- 397.90525 187.8
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.