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

37322
Patents

295.9714 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.97868 189.1
[M+Na]+ 318.96062 204.3
[M-H]- 294.96412 195.1
[M+NH4]+ 314.00522 201.8
[M+K]+ 334.93456 196.1
[M+H-H2O]+ 278.96866 175.3
[M+HCOO]- 340.96960 194.8
[M+CH3COO]- 354.98525 196.2
[M+Na-2H]- 316.94607 189.8
[M]+ 295.97085 185.7
[M]- 295.97195 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe