CID 25111138

Chembl523618

Structural Information

Molecular Formula
C16H6Cl2F3N3O3
SMILES
C1=CC(=CC=C1C2=C([N+](=O)C3=CC(=C(C=C3N2[O-])Cl)Cl)C#N)OC(F)(F)F
InChI
InChI=1S/C16H6Cl2F3N3O3/c17-10-5-12-13(6-11(10)18)24(26)15(14(7-22)23(12)25)8-1-3-9(4-2-8)27-16(19,20)21/h1-6H
InChIKey
TZLAKAGGQHAQSM-UHFFFAOYSA-N
Compound name
6,7-dichloro-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

414.97382 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.98110 188.0
[M+Na]+ 437.96304 201.7
[M-H]- 413.96654 186.4
[M+NH4]+ 433.00764 196.0
[M+K]+ 453.93698 188.7
[M+H-H2O]+ 397.97108 175.8
[M+HCOO]- 459.97202 191.4
[M+CH3COO]- 473.98767 220.4
[M+Na-2H]- 435.94849 191.6
[M]+ 414.97327 183.6
[M]- 414.97437 183.6
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.