CID 14297893

Schembl14129399

Structural Information

Molecular Formula
C14H4N2O2S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C3C#N)C#N
InChI
InChI=1S/C14H4N2O2S/c15-5-9-10(6-16)19-14-11(9)12(17)7-3-1-2-4-8(7)13(14)18/h1-4H
InChIKey
GRPSLACDWOFBGV-UHFFFAOYSA-N
Compound name
4,9-dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6
Patents

263.99936 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.00664 178.8
[M+Na]+ 286.98858 193.3
[M-H]- 262.99208 184.4
[M+NH4]+ 282.03318 193.4
[M+K]+ 302.96252 184.5
[M+H-H2O]+ 246.99662 165.0
[M+HCOO]- 308.99756 187.3
[M+CH3COO]- 323.01321 186.5
[M+Na-2H]- 284.97403 178.2
[M]+ 263.99881 173.6
[M]- 263.99991 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.