CID 81328

N,n-diethyl-5-fluoro-2,4-dinitroaniline

Structural Information

Molecular Formula
C10H12FN3O4
SMILES
CCN(CC)C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
InChI
InChI=1S/C10H12FN3O4/c1-3-12(4-2)9-5-7(11)8(13(15)16)6-10(9)14(17)18/h5-6H,3-4H2,1-2H3
InChIKey
VXGQQIQVKRTBFG-UHFFFAOYSA-N
Compound name
N,N-diethyl-5-fluoro-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

257.08118 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.08846 153.9
[M+Na]+ 280.07040 160.0
[M-H]- 256.07390 157.7
[M+NH4]+ 275.11500 169.2
[M+K]+ 296.04434 151.2
[M+H-H2O]+ 240.07844 155.2
[M+HCOO]- 302.07938 179.7
[M+CH3COO]- 316.09503 192.4
[M+Na-2H]- 278.05585 160.2
[M]+ 257.08063 151.8
[M]- 257.08173 151.8
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