CID 389432

Nsc685514

Structural Information

Molecular Formula
C14H13F3N2O3
SMILES
CCOC(=O)C(C)C1=NC2=C(C=CC(=C2)C(F)(F)F)NC1=O
InChI
InChI=1S/C14H13F3N2O3/c1-3-22-13(21)7(2)11-12(20)19-9-5-4-8(14(15,16)17)6-10(9)18-11/h4-7H,3H2,1-2H3,(H,19,20)
InChIKey
ASNKMCRHFVWMSQ-UHFFFAOYSA-N
Compound name
ethyl 2-[3-oxo-7-(trifluoromethyl)-4H-quinoxalin-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.08783 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.09511 167.7
[M+Na]+ 337.07705 177.2
[M-H]- 313.08055 164.8
[M+NH4]+ 332.12165 180.2
[M+K]+ 353.05099 172.7
[M+H-H2O]+ 297.08509 157.8
[M+HCOO]- 359.08603 180.4
[M+CH3COO]- 373.10168 203.7
[M+Na-2H]- 335.06250 170.7
[M]+ 314.08728 166.1
[M]- 314.08838 166.1
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.