CID 73944

5-fluoro-2,4-dinitroaniline

Structural Information

Molecular Formula
C6H4FN3O4
SMILES
C1=C(C(=CC(=C1F)[N+](=O)[O-])[N+](=O)[O-])N
InChI
InChI=1S/C6H4FN3O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,8H2
InChIKey
RAGRTYREMCPEIV-UHFFFAOYSA-N
Compound name
5-fluoro-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

231
Patents

201.01859 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.025866 134.4
[M+Na]+ 224.007808 142.0
[M-H]- 200.011314 137.0
[M+NH4]+ 219.052413 151.0
[M+K]+ 239.981748 132.4
[M+H-H2O]+ 184.015850 136.6
[M+HCOO]- 246.016791 160.5
[M+CH3COO]- 260.032441 176.1
[M+Na-2H]- 221.993256 142.6
[M]+ 201.01804142 129.0
[M]- 201.01913858 129.0
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