CID 4691729

1,4-benzenedithiol

Structural Information

Molecular Formula

C₆H₆S₂

SMILES

C1=CC(=CC=C1S)S

InChI

InChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

InChIKey

WYLQRHZSKIDFEP-UHFFFAOYSA-N

Compound name

benzene-1,4-dithiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 61
References: 8837
Patents: 141.99109 Da
Monoisotopic Mass: 2.1
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]+	142.99837	120.7
[M+Na]+	164.98031	130.7
[M-H]-	140.98381	125.2
[M+NH4]+	160.02491	143.4
[M+K]+	180.95425	127.2
[M+H-H2O]+	124.98835	115.9
[M+HCOO]-	186.98929	135.1
[M+CH3COO]-	201.00494	172.6
[M+Na-2H]-	162.96576	123.8
[M]+	141.99054	122.9
[M]-	141.99164	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe