CID 390817

Nsc688819

Structural Information

Molecular Formula
C19H16F3N3O4
SMILES
COC1=C(C=C(C=C1)CNC2=NC3=C(C=CC(=C3)C(F)(F)F)N=C2C(=O)O)OC
InChI
InChI=1S/C19H16F3N3O4/c1-28-14-6-3-10(7-15(14)29-2)9-23-17-16(18(26)27)24-12-5-4-11(19(20,21)22)8-13(12)25-17/h3-8H,9H2,1-2H3,(H,23,25)(H,26,27)
InChIKey
BXHKUCPDUFBRTJ-UHFFFAOYSA-N
Compound name
3-[(3,4-dimethoxyphenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.10928 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11656 193.9
[M+Na]+ 430.09850 202.7
[M-H]- 406.10200 194.2
[M+NH4]+ 425.14310 201.9
[M+K]+ 446.07244 197.6
[M+H-H2O]+ 390.10654 181.4
[M+HCOO]- 452.10748 207.9
[M+CH3COO]- 466.12313 224.9
[M+Na-2H]- 428.08395 197.1
[M]+ 407.10873 194.3
[M]- 407.10983 194.3
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.