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

44
Patents

196.02843 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03571 138.8
[M+Na]+ 219.01765 149.6
[M-H]- 195.02115 141.4
[M+NH4]+ 214.06225 155.7
[M+K]+ 234.99159 144.0
[M+H-H2O]+ 179.02569 130.1
[M+HCOO]- 241.02663 160.1
[M+CH3COO]- 255.04228 191.5
[M+Na-2H]- 217.00310 144.9
[M]+ 196.02788 133.4
[M]- 196.02898 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