CID 57955540

3-fluoro-5-methoxy-4-nitrobenzonitrile

Structural Information

Molecular Formula
C8H5FN2O3
SMILES
COC1=C(C(=CC(=C1)C#N)F)[N+](=O)[O-]
InChI
InChI=1S/C8H5FN2O3/c1-14-7-3-5(4-10)2-6(9)8(7)11(12)13/h2-3H,1H3
InChIKey
RMIUUPBNJHYNJG-UHFFFAOYSA-N
Compound name
3-fluoro-5-methoxy-4-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

196.02843 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.035706 138.8
[M+Na]+ 219.017648 149.6
[M-H]- 195.021154 141.4
[M+NH4]+ 214.062253 155.7
[M+K]+ 234.991588 144.0
[M+H-H2O]+ 179.025690 130.1
[M+HCOO]- 241.026631 160.1
[M+CH3COO]- 255.042281 191.5
[M+Na-2H]- 217.003096 144.9
[M]+ 196.02788142 133.4
[M]- 196.02897858 133.4
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

patents stripe