CID 248725

4,6-bis((3,4-dichlorobenzyl)thio)cinnoline

Structural Information

Molecular Formula

C₂₂H₁₄Cl₄N₂S₂

SMILES

C1=CC(=C(C=C1CSC2=CC3=C(C=C2)N=NC=C3SCC4=CC(=C(C=C4)Cl)Cl)Cl)Cl

InChI

InChI=1S/C22H14Cl4N2S2/c23-17-4-1-13(7-19(17)25)11-29-15-3-6-21-16(9-15)22(10-27-28-21)30-12-14-2-5-18(24)20(26)8-14/h1-10H,11-12H2

InChIKey

OVBOZUJIYJCQCG-UHFFFAOYSA-N

Compound name

4,6-bis[(3,4-dichlorophenyl)methylsulfanyl]cinnoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 509.93524 Da
Monoisotopic Mass: 7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	510.942516	199.2
[M+Na]+	532.924458	209.9
[M-H]-	508.927964	203.6
[M+NH4]+	527.969063	207.1
[M+K]+	548.898398	201.1
[M+H-H2O]+	492.932500	192.1
[M+HCOO]-	554.933441	189.8
[M+CH3COO]-	568.949091	205.9
[M+Na-2H]-	530.909906	197.6
[M]+	509.93469142	205.8
[M]-	509.93578858	205.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.