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
2
Annotation Hits

1
References

53
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

literature stripe

Patent stripe

patents stripe