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

306
References

56081
Patents

248.03973 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.047006 145.2
[M+Na]+ 271.028948 159.0
[M-H]- 247.032454 148.2
[M+NH4]+ 266.073553 162.4
[M+K]+ 287.002888 153.2
[M+H-H2O]+ 231.036990 131.3
[M+HCOO]- 293.037931 160.8
[M+CH3COO]- 307.053581 157.1
[M+Na-2H]- 269.014396 149.7
[M]+ 248.03918142 139.7
[M]- 248.04027858 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