CID 18771

Dithianon

Structural Information

Molecular Formula

C₁₄H₄N₂O₂S₂

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N

InChI

InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H

InChIKey

PYZSVQVRHDXQSL-UHFFFAOYSA-N

Compound name

5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 23
References: 39315
Patents: 295.9714 Da
Monoisotopic Mass: 2.8
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]+	296.978676	189.1
[M+Na]+	318.960618	204.3
[M-H]-	294.964124	195.1
[M+NH4]+	314.005223	201.8
[M+K]+	334.934558	196.1
[M+H-H2O]+	278.968660	175.3
[M+HCOO]-	340.969601	194.8
[M+CH3COO]-	354.985251	196.2
[M+Na-2H]-	316.946066	189.8
[M]+	295.97085142	185.7
[M]-	295.97194858	185.7

Literature stripe

literature stripe

Patent stripe

patents stripe