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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.94252 199.2
[M+Na]+ 532.92446 209.9
[M-H]- 508.92796 203.6
[M+NH4]+ 527.96906 207.1
[M+K]+ 548.89840 201.1
[M+H-H2O]+ 492.93250 192.1
[M+HCOO]- 554.93344 189.8
[M+CH3COO]- 568.94909 205.9
[M+Na-2H]- 530.90991 197.6
[M]+ 509.93469 205.8
[M]- 509.93579 205.8
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.