CID 504723

1,4-dihydroxy-7-methoxy-3-methylquinoxalin-2-yl 4-(4-nitrophenyl)piperazinyl ketone

Structural Information

Molecular Formula
C21H21N5O6
SMILES
CC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)OC)C(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H21N5O6/c1-14-20(25(29)19-13-17(32-2)7-8-18(19)24(14)28)21(27)23-11-9-22(10-12-23)15-3-5-16(6-4-15)26(30)31/h3-8,13H,9-12H2,1-2H3
InChIKey
SWTKOPGRTFMDCE-UHFFFAOYSA-N
Compound name
(7-methoxy-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.14917 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.15645 205.7
[M+Na]+ 462.13839 209.5
[M-H]- 438.14189 209.7
[M+NH4]+ 457.18299 207.3
[M+K]+ 478.11233 195.6
[M+H-H2O]+ 422.14643 201.2
[M+HCOO]- 484.14737 217.4
[M+CH3COO]- 498.16302 216.2
[M+Na-2H]- 460.12384 211.5
[M]+ 439.14862 200.4
[M]- 439.14972 200.4
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.