CID 99451

Tetrathiafulvalene

Structural Information

Molecular Formula

C₆H₄S₄

SMILES

C1=CSC(=C2SC=CS2)S1

InChI

InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H

InChIKey

FHCPAXDKURNIOZ-UHFFFAOYSA-N

Compound name

2-(1,3-dithiol-2-ylidene)-1,3-dithiole

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 405
References: 16107
Patents: 203.91959 Da
Monoisotopic Mass: 2.5
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]+	204.92687	144.6
[M+Na]+	226.90881	155.7
[M-H]-	202.91231	150.3
[M+NH4]+	221.95341	167.1
[M+K]+	242.88275	149.2
[M+H-H2O]+	186.91685	141.2
[M+HCOO]-	248.91779	148.4
[M+CH3COO]-	262.93344	156.6
[M+Na-2H]-	224.89426	142.2
[M]+	203.91904	141.5
[M]-	203.92014	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe