CID 25111464

Chembl473520

Structural Information

Molecular Formula
C16H8F3N3O3
SMILES
C1=CC=C2C(=C1)N(C(=C([N+]2=O)C#N)C3=CC=C(C=C3)OC(F)(F)F)[O-]
InChI
InChI=1S/C16H8F3N3O3/c17-16(18,19)25-11-7-5-10(6-8-11)15-14(9-20)21(23)12-3-1-2-4-13(12)22(15)24/h1-8H
InChIKey
JBTBLEHJQXGMHW-UHFFFAOYSA-N
Compound name
4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

347.0518 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05908 178.7
[M+Na]+ 370.04102 190.5
[M-H]- 346.04452 177.6
[M+NH4]+ 365.08562 187.5
[M+K]+ 386.01496 178.8
[M+H-H2O]+ 330.04906 164.8
[M+HCOO]- 392.05000 190.7
[M+CH3COO]- 406.06565 211.5
[M+Na-2H]- 368.02647 184.6
[M]+ 347.05125 170.1
[M]- 347.05235 170.1
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.