CID 86398

Fludioxonil

Structural Information

Molecular Formula

C₁₂H₆F₂N₂O₂

SMILES

C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N

InChI

InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

InChIKey

MUJOIMFVNIBMKC-UHFFFAOYSA-N

Compound name

4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 295
References: 49248
Patents: 248.03973 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	249.04701	154.3
[M+Na]+	271.02895	165.6
[M+NH4]+	266.07355	158.9
[M+K]+	287.00289	158.1
[M-H]-	247.03245	148.4
[M+Na-2H]-	269.01440	156.4
[M]+	248.03918	153.5
[M]-	248.04028	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe