CID 25111679

Chembl454151

Structural Information

Molecular Formula
C17H7F6N3O3
SMILES
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N)OC(F)(F)F
InChI
InChI=1S/C17H7F6N3O3/c18-16(19,20)10-3-6-12-13(7-10)25(27)14(8-24)15(26(12)28)9-1-4-11(5-2-9)29-17(21,22)23/h1-7H
InChIKey
NPGOMSITGJCPQB-UHFFFAOYSA-N
Compound name
1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

415.03915 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.04643 189.8
[M+Na]+ 438.02837 201.9
[M-H]- 414.03187 185.5
[M+NH4]+ 433.07297 196.1
[M+K]+ 454.00231 190.1
[M+H-H2O]+ 398.03641 173.9
[M+HCOO]- 460.03735 197.1
[M+CH3COO]- 474.05300 222.3
[M+Na-2H]- 436.01382 194.3
[M]+ 415.03860 178.0
[M]- 415.03970 178.0
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.