CID 504721

(3,7-dimethyl-1,4-dioxido-quinoxaline-1,4-diium-2-yl)-(4-phenylpiperazin-1-yl)methanone

Structural Information

Molecular Formula
C21H22N4O3
SMILES
CC1=CC2=C(C=C1)N(C(=C([N+]2=O)C(=O)N3CCN(CC3)C4=CC=CC=C4)C)[O-]
InChI
InChI=1S/C21H22N4O3/c1-15-8-9-18-19(14-15)25(28)20(16(2)24(18)27)21(26)23-12-10-22(11-13-23)17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3
InChIKey
VZPFTJLUVDOGRE-UHFFFAOYSA-N
Compound name
(3,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-(4-phenylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.1692 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17648 194.9
[M+Na]+ 401.15842 201.4
[M-H]- 377.16192 198.6
[M+NH4]+ 396.20302 200.5
[M+K]+ 417.13236 189.8
[M+H-H2O]+ 361.16646 186.5
[M+HCOO]- 423.16740 206.3
[M+CH3COO]- 437.18305 210.8
[M+Na-2H]- 399.14387 198.1
[M]+ 378.16865 189.9
[M]- 378.16975 189.9
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.