CID 49768608

Ethyl [3-(4-fluorophenyl)-1,4-dioxidoquinoxalin-2-yl]acetate

Structural Information

Molecular Formula
C18H15FN2O4
SMILES
CCOC(=O)CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C3=CC=C(C=C3)F
InChI
InChI=1S/C18H15FN2O4/c1-2-25-17(22)11-16-18(12-7-9-13(19)10-8-12)21(24)15-6-4-3-5-14(15)20(16)23/h3-10H,2,11H2,1H3
InChIKey
JMBXVMBFSTUZIU-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-fluorophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.1016 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10888 178.7
[M+Na]+ 365.09082 187.9
[M-H]- 341.09432 181.7
[M+NH4]+ 360.13542 189.3
[M+K]+ 381.06476 177.8
[M+H-H2O]+ 325.09886 172.5
[M+HCOO]- 387.09980 196.4
[M+CH3COO]- 401.11545 202.4
[M+Na-2H]- 363.07627 184.1
[M]+ 342.10105 179.1
[M]- 342.10215 179.1
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.