CID 49768610

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

Structural Information

Molecular Formula
C18H15BrN2O4
SMILES
CCOC(=O)CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H15BrN2O4/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
WFGRQESHUOUYIM-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-bromophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.0215 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02878 185.7
[M+Na]+ 425.01072 196.8
[M-H]- 401.01422 192.3
[M+NH4]+ 420.05532 197.9
[M+K]+ 440.98466 180.3
[M+H-H2O]+ 385.01876 186.9
[M+HCOO]- 447.01970 202.2
[M+CH3COO]- 461.03535 208.3
[M+Na-2H]- 422.99617 192.3
[M]+ 402.02095 206.2
[M]- 402.02205 206.2
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.