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
4
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 193.2
[M+Na]+ 352.96612 203.3
[M-H]- 328.96962 197.8
[M+NH4]+ 348.01072 202.1
[M+K]+ 368.94006 198.6
[M+H-H2O]+ 312.97416 178.7
[M+HCOO]- 374.97510 195.2
[M+CH3COO]- 388.99075 226.8
[M+Na-2H]- 350.95157 189.3
[M]+ 329.97635 186.2
[M]- 329.97745 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.