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
6
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]+ 330.984176 193.2
[M+Na]+ 352.966118 203.3
[M-H]- 328.969624 197.8
[M+NH4]+ 348.010723 202.1
[M+K]+ 368.940058 198.6
[M+H-H2O]+ 312.974160 178.7
[M+HCOO]- 374.975101 195.2
[M+CH3COO]- 388.990751 226.8
[M+Na-2H]- 350.951566 189.3
[M]+ 329.97635142 186.2
[M]- 329.97744858 186.2
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.