CID 25111137

Chembl490076

Structural Information

Molecular Formula
C17H10F3N3O4
SMILES
COC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C17H10F3N3O4/c1-26-12-6-7-13-14(8-12)22(24)15(9-21)16(23(13)25)10-2-4-11(5-3-10)27-17(18,19)20/h2-8H,1H3
InChIKey
OZTCYWBPMRQJHJ-UHFFFAOYSA-N
Compound name
7-methoxy-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

377.06235 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.06963 185.5
[M+Na]+ 400.05157 197.3
[M-H]- 376.05507 184.6
[M+NH4]+ 395.09617 193.3
[M+K]+ 416.02551 186.3
[M+H-H2O]+ 360.05961 171.4
[M+HCOO]- 422.06055 197.2
[M+CH3COO]- 436.07620 217.1
[M+Na-2H]- 398.03702 190.6
[M]+ 377.06180 178.7
[M]- 377.06290 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.