CID 49768614

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

Structural Information

Molecular Formula
C18H15N3O6
SMILES
CCOC(=O)CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O6/c1-2-27-17(22)11-16-18(12-7-9-13(10-8-12)21(25)26)20(24)15-6-4-3-5-14(15)19(16)23/h3-10H,2,11H2,1H3
InChIKey
XQEHUWBHQSNMMB-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.0961 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10338 186.2
[M+Na]+ 392.08532 192.4
[M-H]- 368.08882 190.3
[M+NH4]+ 387.12992 194.0
[M+K]+ 408.05926 179.5
[M+H-H2O]+ 352.09336 184.7
[M+HCOO]- 414.09430 205.0
[M+CH3COO]- 428.10995 202.0
[M+Na-2H]- 390.07077 194.1
[M]+ 369.09555 185.6
[M]- 369.09665 185.6
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.