CID 25111578

Chembl490289

Structural Information

Molecular Formula
C16H7F4N3O2
SMILES
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N)F
InChI
InChI=1S/C16H7F4N3O2/c17-11-4-1-9(2-5-11)15-14(8-21)22(24)13-7-10(16(18,19)20)3-6-12(13)23(15)25/h1-7H
InChIKey
HYPPVQDTROHSCR-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

349.04742 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.05470 177.5
[M+Na]+ 372.03664 190.2
[M-H]- 348.04014 175.4
[M+NH4]+ 367.08124 186.4
[M+K]+ 388.01058 177.7
[M+H-H2O]+ 332.04468 163.1
[M+HCOO]- 394.04562 188.3
[M+CH3COO]- 408.06127 213.1
[M+Na-2H]- 370.02209 182.1
[M]+ 349.04687 167.1
[M]- 349.04797 167.1
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.