CID 394345

Nsc697715

Structural Information

Molecular Formula
C21H20N6O4
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C#N)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H20N6O4/c1-14-11-18-19(12-15(14)2)26(29)21(20(13-22)25(18)28)24-9-7-23(8-10-24)16-3-5-17(6-4-16)27(30)31/h3-6,11-12H,7-10H2,1-2H3
InChIKey
CYZVABSONGPERE-UHFFFAOYSA-N
Compound name
6,7-dimethyl-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

2
References

0
Patents

420.1546 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16188 207.7
[M+Na]+ 443.14382 214.2
[M-H]- 419.14732 208.8
[M+NH4]+ 438.18842 209.3
[M+K]+ 459.11776 198.0
[M+H-H2O]+ 403.15186 196.2
[M+HCOO]- 465.15280 216.2
[M+CH3COO]- 479.16845 223.6
[M+Na-2H]- 441.12927 211.1
[M]+ 420.15405 196.3
[M]- 420.15515 196.3
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.