CID 81399

4,4'-biphenyldithiol

Structural Information

Molecular Formula

C₁₂H₁₀S₂

SMILES

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

InChI

InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H

InChIKey

VRPKUXAKHIINGG-UHFFFAOYSA-N

Compound name

4-(4-sulfanylphenyl)benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 2920
Patents: 218.0224 Da
Monoisotopic Mass: 4.6
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]+	219.02968	140.8
[M+Na]+	241.01162	150.9
[M-H]-	217.01512	148.2
[M+NH4]+	236.05622	160.5
[M+K]+	256.98556	145.2
[M+H-H2O]+	201.01966	134.7
[M+HCOO]-	263.02060	155.2
[M+CH3COO]-	277.03625	154.4
[M+Na-2H]-	238.99707	143.3
[M]+	218.02185	143.1
[M]-	218.02295	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe