CID 22137213

P-terphenyl-4,4''-dithiol

Structural Information

Molecular Formula

C₁₈H₁₄S₂

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)S)C3=CC=C(C=C3)S

InChI

InChI=1S/C18H14S2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12,19-20H

InChIKey

HSAKNFPXLQYFIJ-UHFFFAOYSA-N

Compound name

4-[4-(4-sulfanylphenyl)phenyl]benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 154
Patents: 294.05368 Da
Monoisotopic Mass: 5.5
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]+	295.060956	162.2
[M+Na]+	317.042898	172.2
[M-H]-	293.046404	172.2
[M+NH4]+	312.087503	178.6
[M+K]+	333.016838	164.5
[M+H-H2O]+	277.050940	154.7
[M+HCOO]-	339.051881	176.3
[M+CH3COO]-	353.067531	174.5
[M+Na-2H]-	315.028346	163.9
[M]+	294.05313142	164.3
[M]-	294.05422858	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe