CID 389430

Nsc685512

Structural Information

Molecular Formula
C17H10F3N3O4
SMILES
C1=CC(=CC=C1C(=O)O)NC2=NC3=C(C=C(C=C3)C(F)(F)F)N=C2C(=O)O
InChI
InChI=1S/C17H10F3N3O4/c18-17(19,20)9-3-6-11-12(7-9)22-13(16(26)27)14(23-11)21-10-4-1-8(2-5-10)15(24)25/h1-7H,(H,21,23)(H,24,25)(H,26,27)
InChIKey
XADYISYHSFTIEF-UHFFFAOYSA-N
Compound name
3-(4-carboxyanilino)-7-(trifluoromethyl)quinoxaline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.06235 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.06963 182.1
[M+Na]+ 400.05157 190.5
[M-H]- 376.05507 181.2
[M+NH4]+ 395.09617 190.2
[M+K]+ 416.02551 185.0
[M+H-H2O]+ 360.05961 170.6
[M+HCOO]- 422.06055 194.6
[M+CH3COO]- 436.07620 215.9
[M+Na-2H]- 398.03702 185.8
[M]+ 377.06180 178.5
[M]- 377.06290 178.5
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.