CID 493576

3-[(3-fluorophenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid

Structural Information

Molecular Formula
C17H11F4N3O2
SMILES
C1=CC(=CC(=C1)F)CNC2=NC3=C(C=CC(=C3)C(F)(F)F)N=C2C(=O)O
InChI
InChI=1S/C17H11F4N3O2/c18-11-3-1-2-9(6-11)8-22-15-14(16(25)26)23-12-5-4-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)
InChIKey
NVIAQZHWNHPUMO-UHFFFAOYSA-N
Compound name
3-[(3-fluorophenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.07874 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08602 181.5
[M+Na]+ 388.06796 191.0
[M-H]- 364.07146 180.4
[M+NH4]+ 383.11256 191.1
[M+K]+ 404.04190 184.0
[M+H-H2O]+ 348.07600 168.7
[M+HCOO]- 410.07694 194.9
[M+CH3COO]- 424.09259 216.1
[M+Na-2H]- 386.05341 185.5
[M]+ 365.07819 176.9
[M]- 365.07929 176.9
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.