CID 70876

1160-28-7

Structural Information

Molecular Formula
C18H12N2S2
SMILES
C1=CC2=C(C(=C1)SSC3=CC=CC4=C3N=CC=C4)N=CC=C2
InChI
InChI=1S/C18H12N2S2/c1-5-13-7-3-11-19-17(13)15(9-1)21-22-16-10-2-6-14-8-4-12-20-18(14)16/h1-12H
InChIKey
ZGPTTYFYQZTJQN-UHFFFAOYSA-N
Compound name
8-(quinolin-8-yldisulfanyl)quinoline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

68
Patents

320.0442 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05148 165.1
[M+Na]+ 343.03342 176.9
[M-H]- 319.03692 170.9
[M+NH4]+ 338.07802 179.8
[M+K]+ 359.00736 168.3
[M+H-H2O]+ 303.04146 157.1
[M+HCOO]- 365.04240 176.7
[M+CH3COO]- 379.05805 176.4
[M+Na-2H]- 341.01887 173.0
[M]+ 320.04365 169.4
[M]- 320.04475 169.4
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.