CID 504722

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

Structural Information

Molecular Formula
C21H21N5O5
SMILES
CC1=CC2=C(C=C1)N(C(=C([N+]2=O)C(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])C)[O-]
InChI
InChI=1S/C21H21N5O5/c1-14-3-8-18-19(13-14)25(29)20(15(2)24(18)28)21(27)23-11-9-22(10-12-23)16-4-6-17(7-5-16)26(30)31/h3-8,13H,9-12H2,1-2H3
InChIKey
YCYPTVPRNABPTE-UHFFFAOYSA-N
Compound name
(3,7-dimethyl-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

423.15427 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16155 203.2
[M+Na]+ 446.14349 207.4
[M-H]- 422.14699 207.2
[M+NH4]+ 441.18809 205.6
[M+K]+ 462.11743 192.8
[M+H-H2O]+ 406.15153 198.8
[M+HCOO]- 468.15247 214.8
[M+CH3COO]- 482.16812 214.1
[M+Na-2H]- 444.12894 208.5
[M]+ 423.15372 196.7
[M]- 423.15482 196.7
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.