CID 25111249

Chembl490288

Structural Information

Molecular Formula
C16H8F3N3O2
SMILES
C1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N
InChI
InChI=1S/C16H8F3N3O2/c17-16(18,19)11-6-7-12-13(8-11)21(23)14(9-20)15(22(12)24)10-4-2-1-3-5-10/h1-8H
InChIKey
YXHXUMYMIPFTJC-UHFFFAOYSA-N
Compound name
1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

331.05685 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06413 176.3
[M+Na]+ 354.04607 188.3
[M-H]- 330.04957 175.2
[M+NH4]+ 349.09067 185.7
[M+K]+ 370.02001 176.0
[M+H-H2O]+ 314.05411 162.5
[M+HCOO]- 376.05505 188.1
[M+CH3COO]- 390.07070 209.6
[M+Na-2H]- 352.03152 181.9
[M]+ 331.05630 166.5
[M]- 331.05740 166.5
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.