CID 385966

Nsc677473

Structural Information

Molecular Formula

C₁₈H₁₂N₂S₂

SMILES

C1=CC=C2C(=C1)C=CC(=N2)SSC3=NC4=CC=CC=C4C=C3

InChI

InChI=1S/C18H12N2S2/c1-3-7-15-13(5-1)9-11-17(19-15)21-22-18-12-10-14-6-2-4-8-16(14)20-18/h1-12H

InChIKey

FQOCCGZBKNMBOO-UHFFFAOYSA-N

Compound name

2-(quinolin-2-yldisulfanyl)quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 84
Patents: 320.0442 Da
Monoisotopic Mass: 5.2
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]+	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

Literature stripe

literature stripe

Patent stripe

patents stripe