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]+ 283.01720 180.2
[M+Na]+ 304.99914 191.7
[M-H]- 281.00264 184.3
[M+NH4]+ 300.04374 191.7
[M+K]+ 320.97308 185.5
[M+H-H2O]+ 265.00718 165.9
[M+HCOO]- 327.00812 186.9
[M+CH3COO]- 341.02377 223.8
[M+Na-2H]- 302.98459 178.8
[M]+ 282.00937 173.6
[M]- 282.01047 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.