CID 406025

Nsc723907

Structural Information

Molecular Formula
C17H13N3O6
SMILES
CC(=O)C1=C(N(C2=CC=CC=C2[N+]1=O)[O-])COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O6/c1-11(21)17-16(10-26-13-8-6-12(7-9-13)20(24)25)18(22)14-4-2-3-5-15(14)19(17)23/h2-9H,10H2,1H3
InChIKey
GQPKSEMTAYCPHZ-UHFFFAOYSA-N
Compound name
1-[3-[(4-nitrophenoxy)methyl]-4-oxido-1-oxoquinoxalin-1-ium-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.08044 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08772 181.2
[M+Na]+ 378.06966 187.8
[M-H]- 354.07316 185.5
[M+NH4]+ 373.11426 189.5
[M+K]+ 394.04360 175.0
[M+H-H2O]+ 338.07770 179.9
[M+HCOO]- 400.07864 200.3
[M+CH3COO]- 414.09429 199.8
[M+Na-2H]- 376.05511 189.7
[M]+ 355.07989 180.4
[M]- 355.08099 180.4
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.