CID 139597142

Dithianon roi 8

Structural Information

Molecular Formula
C14H6N2O4S2
SMILES
C1=CC=C(C(=C1)C(=O)C2=C(SC(=C(S2)C#N)C#N)C(=O)O)O
InChI
InChI=1S/C14H6N2O4S2/c15-5-9-10(6-16)22-13(14(19)20)12(21-9)11(18)7-3-1-2-4-8(7)17/h1-4,17H,(H,19,20)
InChIKey
SRAHYJCUCOVZEG-UHFFFAOYSA-N
Compound name
5,6-dicyano-3-(2-hydroxybenzoyl)-1,4-dithiine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

329.9769 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.98418 172.1
[M+Na]+ 352.96612 179.6
[M+NH4]+ 348.01072 172.0
[M+K]+ 368.94006 169.4
[M-H]- 328.96962 162.6
[M+Na-2H]- 350.95157 171.4
[M]+ 329.97635 169.7
[M]- 329.97745 169.7
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

No patent data available for this compound.