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]+ 313.026656 153.2
[M+Na]+ 335.008598 171.5
[M-H]- 311.012104 160.6
[M+NH4]+ 330.053203 166.6
[M+K]+ 350.982538 167.2
[M+H-H2O]+ 295.016640 145.3
[M+HCOO]- 357.017581 166.9
[M+CH3COO]- 371.033231 214.0
[M+Na-2H]- 332.994046 161.8
[M]+ 312.01883142 155.5
[M]- 312.01992858 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.