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
9
Annotation Hits

303
References

53103
Patents

248.03973 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04701 145.2
[M+Na]+ 271.02895 159.0
[M-H]- 247.03245 148.2
[M+NH4]+ 266.07355 162.4
[M+K]+ 287.00289 153.2
[M+H-H2O]+ 231.03699 131.3
[M+HCOO]- 293.03793 160.8
[M+CH3COO]- 307.05358 157.1
[M+Na-2H]- 269.01440 149.7
[M]+ 248.03918 139.7
[M]- 248.04028 139.7
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

patents stripe