CID 139596278

Dithianon roi 4(2)

Structural Information

Molecular Formula
C14H6N2O3S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C3C(=O)N)C#N
InChI
InChI=1S/C14H6N2O3S/c15-5-8-9(14(16)19)10-11(17)6-3-1-2-4-7(6)12(18)13(10)20-8/h1-4H,(H2,16,19)
InChIKey
NPDGURYHMKOJDR-UHFFFAOYSA-N
Compound name
2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

282.00992 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.017196 171.8
[M+Na]+ 304.999138 185.3
[M-H]- 281.002644 177.2
[M+NH4]+ 300.043743 190.1
[M+K]+ 320.973078 178.0
[M+H-H2O]+ 265.007180 160.6
[M+HCOO]- 327.008121 185.6
[M+CH3COO]- 341.023771 182.7
[M+Na-2H]- 302.984586 172.2
[M]+ 282.00937142 169.5
[M]- 282.01046858 169.5
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

No patent data available for this compound.