CID 139595326

1418095-13-2

Structural Information

Molecular Formula
C12H4F2N2O4
SMILES
C1=CC(=C2C(=C1)OC(O2)(F)F)C3=C(C(=O)NC3=O)C#N
InChI
InChI=1S/C12H4F2N2O4/c13-12(14)19-7-3-1-2-5(9(7)20-12)8-6(4-15)10(17)16-11(8)18/h1-3H,(H,16,17,18)
InChIKey
HWAHFPOFQKRSCB-UHFFFAOYSA-N
Compound name
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

278.01392 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.021196 150.2
[M+Na]+ 301.003138 164.6
[M-H]- 277.006644 153.6
[M+NH4]+ 296.047743 166.4
[M+K]+ 316.977078 159.3
[M+H-H2O]+ 261.011180 137.0
[M+HCOO]- 323.012121 165.0
[M+CH3COO]- 337.027771 161.9
[M+Na-2H]- 298.988586 153.1
[M]+ 278.01337142 145.4
[M]- 278.01446858 145.4
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.