CID 139597313

Dithianon roi 4b

Structural Information

Molecular Formula
C14H6N2O3S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)S/C(=C/C#N)/C#N)O
InChI
InChI=1S/C14H6N2O3S/c15-6-5-8(7-16)20-14-12(18)10-4-2-1-3-9(10)11(17)13(14)19/h1-5,18H/b8-5+
InChIKey
CEVKSIUHESPYNE-VMPITWQZSA-N
Compound name
(E)-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)sulfanylbut-2-enedinitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

282.00992 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.017196 180.2
[M+Na]+ 304.999138 191.7
[M-H]- 281.002644 184.3
[M+NH4]+ 300.043743 191.7
[M+K]+ 320.973078 185.5
[M+H-H2O]+ 265.007180 165.9
[M+HCOO]- 327.008121 186.9
[M+CH3COO]- 341.023771 223.8
[M+Na-2H]- 302.984586 178.8
[M]+ 282.00937142 173.6
[M]- 282.01046858 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

literature stripe

Patent stripe

No patent data available for this compound.