CID 397146

Nsc704545

Structural Information

Molecular Formula
C20H18N6O5
SMILES
COC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H18N6O5/c1-31-16-6-7-17-18(12-16)24(27)19(13-21)20(25(17)28)23-10-8-22(9-11-23)14-2-4-15(5-3-14)26(29)30/h2-7,12H,8-11H2,1H3
InChIKey
OROONQAAYQLBOY-UHFFFAOYSA-N
Compound name
7-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.13388 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14116 204.8
[M+Na]+ 445.12310 210.5
[M-H]- 421.12660 205.6
[M+NH4]+ 440.16770 205.9
[M+K]+ 461.09704 195.1
[M+H-H2O]+ 405.13114 193.0
[M+HCOO]- 467.13208 213.7
[M+CH3COO]- 481.14773 221.9
[M+Na-2H]- 443.10855 209.6
[M]+ 422.13333 193.8
[M]- 422.13443 193.8
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.