PubChemLite - Brn 5679472 (C24H16BrClN6O3)

Structural Information

Molecular Formula

SMILES

C/C(=N/NC(=O)CN1C2=CC=CC=C2C3=NC4=C(C=CC(=C4)Cl)N=C31)/C5=CC(=C(C=C5)Br)[N+](=O)[O-]

InChI

InChI=1S/C24H16BrClN6O3/c1-13(14-6-8-17(25)21(10-14)32(34)35)29-30-22(33)12-31-20-5-3-2-4-16(20)23-24(31)28-18-9-7-15(26)11-19(18)27-23/h2-11H,12H2,1H3,(H,30,33)/b29-13-

InChIKey

UEPNCIUKVSOTKI-DBFSUHOCSA-N

Compound name

N-[(Z)-1-(4-bromo-3-nitrophenyl)ethylideneamino]-2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetamide

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]+	551.02284	217.0
[M+Na]+	573.00478	226.8
[M-H]-	549.00828	226.3
[M+NH4]+	568.04938	225.9
[M+K]+	588.97872	209.9
[M+H-H2O]+	533.01282	215.9
[M+HCOO]-	595.01376	231.6
[M+CH3COO]-	609.02941	242.9
[M+Na-2H]-	570.99023	225.2
[M]+	550.01501	240.5
[M]-	550.01611	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.02284

217.0

[M+Na]+

573.00478

226.8

[M-H]-

549.00828

226.3

[M+NH4]+

568.04938

225.9

[M+K]+

588.97872

209.9

[M+H-H2O]+

533.01282

215.9

[M+HCOO]-

595.01376

231.6

[M+CH3COO]-

609.02941

242.9

[M+Na-2H]-

570.99023

225.2

[M]+

550.01501

240.5

[M]-

550.01611

240.5

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

Brn 5679472

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe