CID 25111577

Chembl521926

Structural Information

Molecular Formula
C16H7F4N3O3
SMILES
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)F)[O-])C#N)OC(F)(F)F
InChI
InChI=1S/C16H7F4N3O3/c17-10-3-6-12-13(7-10)22(24)14(8-21)15(23(12)25)9-1-4-11(5-2-9)26-16(18,19)20/h1-7H
InChIKey
VMWIDQGRNVOKDY-UHFFFAOYSA-N
Compound name
7-fluoro-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

365.04236 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.04964 180.0
[M+Na]+ 388.03158 192.4
[M-H]- 364.03508 177.9
[M+NH4]+ 383.07618 188.2
[M+K]+ 404.00552 180.5
[M+H-H2O]+ 348.03962 165.3
[M+HCOO]- 410.04056 190.9
[M+CH3COO]- 424.05621 215.0
[M+Na-2H]- 386.01703 184.8
[M]+ 365.04181 170.7
[M]- 365.04291 170.7
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.