CID 135471325

Chembl337556

Structural Information

Molecular Formula
C9H5FN4O2
SMILES
C1=CC2=C(C=C1F)[N+](=C(C(=[N+]2[O-])N)C#N)[O-]
InChI
InChI=1S/C9H5FN4O2/c10-5-1-2-6-7(3-5)13(15)8(4-11)9(12)14(6)16/h1-3H,12H2
InChIKey
NIBCSBDGGGAMEA-UHFFFAOYSA-N
Compound name
3-amino-7-fluoro-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

220.03966 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04694 150.2
[M+Na]+ 243.02888 161.3
[M-H]- 219.03238 148.1
[M+NH4]+ 238.07348 162.6
[M+K]+ 259.00282 147.9
[M+H-H2O]+ 203.03692 144.4
[M+HCOO]- 265.03786 165.4
[M+CH3COO]- 279.05351 186.7
[M+Na-2H]- 241.01433 158.2
[M]+ 220.03911 139.4
[M]- 220.04021 139.4
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

No patent data available for this compound.