CID 19691348

5-fluoro-2-methyl-4-nitropyridin-1-ium-1-olate

Structural Information

Molecular Formula
C6H5FN2O3
SMILES
CC1=CC(=C(C=[N+]1[O-])F)[N+](=O)[O-]
InChI
InChI=1S/C6H5FN2O3/c1-4-2-6(9(11)12)5(7)3-8(4)10/h2-3H,1H3
InChIKey
BWNXTHJYONDSFG-UHFFFAOYSA-N
Compound name
5-fluoro-2-methyl-4-nitro-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

172.02843 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03571 131.4
[M+Na]+ 195.01765 140.9
[M-H]- 171.02115 132.3
[M+NH4]+ 190.06225 148.7
[M+K]+ 210.99159 130.5
[M+H-H2O]+ 155.02569 134.2
[M+HCOO]- 217.02663 154.4
[M+CH3COO]- 231.04228 166.4
[M+Na-2H]- 193.00310 140.7
[M]+ 172.02788 127.3
[M]- 172.02898 127.3
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

patents stripe