CID 5331777

Chembl3260875

Structural Information

Molecular Formula
C12H8FN3O4
SMILES
C1=CC(=CC=C1C(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-])F
InChI
InChI=1S/C12H8FN3O4/c13-9-3-1-8(2-4-9)12(17)15-14-7-10-5-6-11(20-10)16(18)19/h1-7H,(H,15,17)/b14-7+
InChIKey
CYNJIHJPJCWRES-VGOFMYFVSA-N
Compound name
4-fluoro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

277.0499 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05718 157.3
[M+Na]+ 300.03912 163.6
[M-H]- 276.04262 165.1
[M+NH4]+ 295.08372 172.5
[M+K]+ 316.01306 158.2
[M+H-H2O]+ 260.04716 153.1
[M+HCOO]- 322.04810 185.3
[M+CH3COO]- 336.06375 196.4
[M+Na-2H]- 298.02457 164.4
[M]+ 277.04935 156.3
[M]- 277.05045 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.