CID 139594537

Fludioxonil tp1

Structural Information

Molecular Formula
C12H6F2N2O6
SMILES
C1=CC(=C2C(=C1)OC(O2)(F)F)C3(C(O3)(C#N)C(=O)O)C(=O)N
InChI
InChI=1S/C12H6F2N2O6/c13-12(14)20-6-3-1-2-5(7(6)21-12)11(8(16)17)10(4-15,22-11)9(18)19/h1-3H,(H2,16,17)(H,18,19)
InChIKey
CIDOWFUMBJPVMD-UHFFFAOYSA-N
Compound name
3-carbamoyl-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)oxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

312.01938 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.02666 153.2
[M+Na]+ 335.00860 171.5
[M-H]- 311.01210 160.6
[M+NH4]+ 330.05320 166.6
[M+K]+ 350.98254 167.2
[M+H-H2O]+ 295.01664 145.3
[M+HCOO]- 357.01758 166.9
[M+CH3COO]- 371.03323 214.0
[M+Na-2H]- 332.99405 161.8
[M]+ 312.01883 155.5
[M]- 312.01993 155.5
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.