PubChemLite - Nsc699222 (C25H19N7O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=C(N(C4=C([N+]3=O)C=CC(=C4)C5=CC=C(C=C5)[N+](=O)[O-])[O-])C#N

InChI

InChI=1S/C25H19N7O6/c26-16-24-25(28-13-11-27(12-14-28)19-6-8-21(9-7-19)32(37)38)30(34)22-10-3-18(15-23(22)29(24)33)17-1-4-20(5-2-17)31(35)36/h1-10,15H,11-14H2

InChIKey

RTTAPOMHRJGSIR-UHFFFAOYSA-N

Compound name

7-(4-nitrophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	514.14698	231.1
[M+Na]+	536.12892	232.7
[M-H]-	512.13242	233.1
[M+NH4]+	531.17352	226.8
[M+K]+	552.10286	212.9
[M+H-H2O]+	496.13696	220.7
[M+HCOO]-	558.13790	238.1
[M+CH3COO]-	572.15355	232.2
[M+Na-2H]-	534.11437	236.1
[M]+	513.13915	216.4
[M]-	513.14025	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.14698

231.1

[M+Na]+

536.12892

232.7

[M-H]-

512.13242

233.1

[M+NH4]+

531.17352

226.8

[M+K]+

552.10286

212.9

[M+H-H2O]+

496.13696

220.7

[M+HCOO]-

558.13790

238.1

[M+CH3COO]-

572.15355

232.2

[M+Na-2H]-

534.11437

236.1

[M]+

513.13915

216.4

[M]-

513.14025

216.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc699222

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe