CID 139594670

Dithianon roi 4a

Structural Information

Molecular Formula
C14H6N2O3S
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)S/C(=C(/C#N)\O)/C#N
InChI
InChI=1S/C14H6N2O3S/c15-6-11(18)13(7-16)20-12-5-10(17)8-3-1-2-4-9(8)14(12)19/h1-5,18H/b13-11-
InChIKey
DBPHOIPCSAUDJZ-QBFSEMIESA-N
Compound name
(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

282.00992 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.017196 182.0
[M+Na]+ 304.999138 192.8
[M-H]- 281.002644 185.8
[M+NH4]+ 300.043743 193.2
[M+K]+ 320.973078 186.8
[M+H-H2O]+ 265.007180 167.6
[M+HCOO]- 327.008121 188.0
[M+CH3COO]- 341.023771 223.6
[M+Na-2H]- 302.984586 180.2
[M]+ 282.00937142 174.8
[M]- 282.01046858 174.8
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.