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]+ 279.02120 150.2
[M+Na]+ 301.00314 164.6
[M-H]- 277.00664 153.6
[M+NH4]+ 296.04774 166.4
[M+K]+ 316.97708 159.3
[M+H-H2O]+ 261.01118 137.0
[M+HCOO]- 323.01212 165.0
[M+CH3COO]- 337.02777 161.9
[M+Na-2H]- 298.98859 153.1
[M]+ 278.01337 145.4
[M]- 278.01447 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.