CID 3012507

Chembl174619

Structural Information

Molecular Formula
C12H10F2N2O4
SMILES
CCC1=C([N+](=O)C2=CC(=C(C=C2N1[O-])F)F)C(=O)OC
InChI
InChI=1S/C12H10F2N2O4/c1-3-8-11(12(17)20-2)16(19)10-5-7(14)6(13)4-9(10)15(8)18/h4-5H,3H2,1-2H3
InChIKey
KNIKOAAOCFXXER-UHFFFAOYSA-N
Compound name
methyl 3-ethyl-6,7-difluoro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.06085 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06813 157.1
[M+Na]+ 307.05007 169.2
[M-H]- 283.05357 156.6
[M+NH4]+ 302.09467 171.2
[M+K]+ 323.02401 160.7
[M+H-H2O]+ 267.05811 152.9
[M+HCOO]- 329.05905 174.8
[M+CH3COO]- 343.07470 192.3
[M+Na-2H]- 305.03552 162.4
[M]+ 284.06030 157.7
[M]- 284.06140 157.7
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.