PubChemLite - Nsc704544 (C20H17ClN6O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)[N+](=O)C(=C(N2[O-])C#N)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H17ClN6O5/c1-32-19-11-17-16(10-15(19)21)25(28)18(12-22)20(26(17)29)24-8-6-23(7-9-24)13-2-4-14(5-3-13)27(30)31/h2-5,10-11H,6-9H2,1H3

InChIKey

ZUEOLSYSLNXOMR-UHFFFAOYSA-N

Compound name

7-chloro-6-methoxy-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]+	457.10218	211.5
[M+Na]+	479.08412	218.0
[M-H]-	455.08762	212.1
[M+NH4]+	474.12872	212.3
[M+K]+	495.05806	202.3
[M+H-H2O]+	439.09216	200.5
[M+HCOO]-	501.09310	216.4
[M+CH3COO]-	515.10875	225.9
[M+Na-2H]-	477.06957	215.1
[M]+	456.09435	202.8
[M]-	456.09545	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.10218

211.5

[M+Na]+

479.08412

218.0

[M-H]-

455.08762

212.1

[M+NH4]+

474.12872

212.3

[M+K]+

495.05806

202.3

[M+H-H2O]+

439.09216

200.5

[M+HCOO]-

501.09310

216.4

[M+CH3COO]-

515.10875

225.9

[M+Na-2H]-

477.06957

215.1

[M]+

456.09435

202.8

[M]-

456.09545

202.8

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

Nsc704544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe