CID 53353509

1322616-34-1

Structural Information

Molecular Formula
C12H7FN4O4
SMILES
CN1C(=NC=N1)/C=C\2/C3=C(C=C(C=C3[N+](=O)[O-])F)C(=O)O2
InChI
InChI=1S/C12H7FN4O4/c1-16-10(14-5-15-16)4-9-11-7(12(18)21-9)2-6(13)3-8(11)17(19)20/h2-5H,1H3/b9-4-
InChIKey
IHYDPJKFRHSULT-WTKPLQERSA-N
Compound name
(3Z)-6-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-4-nitro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

290.04514 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.05242 160.8
[M+Na]+ 313.03436 171.2
[M-H]- 289.03786 165.6
[M+NH4]+ 308.07896 174.9
[M+K]+ 329.00830 164.0
[M+H-H2O]+ 273.04240 156.7
[M+HCOO]- 335.04334 181.4
[M+CH3COO]- 349.05899 194.1
[M+Na-2H]- 311.01981 165.3
[M]+ 290.04459 160.8
[M]- 290.04569 160.8
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