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]+ 283.01720 171.8
[M+Na]+ 304.99914 185.3
[M-H]- 281.00264 177.2
[M+NH4]+ 300.04374 190.1
[M+K]+ 320.97308 178.0
[M+H-H2O]+ 265.00718 160.6
[M+HCOO]- 327.00812 185.6
[M+CH3COO]- 341.02377 182.7
[M+Na-2H]- 302.98459 172.2
[M]+ 282.00937 169.5
[M]- 282.01047 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.