PubChemLite - Einecs 255-968-9 (C25H23BrN6O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CC=C)CC3=CC=CC=C3

InChI

InChI=1S/C25H23BrN6O6/c1-4-10-30(15-17-8-6-5-7-9-17)22-13-20(27-16(2)33)21(14-24(22)38-3)28-29-25-19(26)11-18(31(34)35)12-23(25)32(36)37/h4-9,11-14H,1,10,15H2,2-3H3,(H,27,33)

InChIKey

YSZZWYQJLRICAX-UHFFFAOYSA-N

Compound name

N-[5-[benzyl(prop-2-enyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]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]+	583.09352	229.0
[M+Na]+	605.07546	230.8
[M-H]-	581.07896	241.9
[M+NH4]+	600.12006	233.5
[M+K]+	621.04940	213.2
[M+H-H2O]+	565.08350	227.6
[M+HCOO]-	627.08444	253.8
[M+CH3COO]-	641.10009	253.0
[M+Na-2H]-	603.06091	233.8
[M]+	582.08569	247.1
[M]-	582.08679	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.09352

229.0

[M+Na]+

605.07546

230.8

[M-H]-

581.07896

241.9

[M+NH4]+

600.12006

233.5

[M+K]+

621.04940

213.2

[M+H-H2O]+

565.08350

227.6

[M+HCOO]-

627.08444

253.8

[M+CH3COO]-

641.10009

253.0

[M+Na-2H]-

603.06091

233.8

[M]+

582.08569

247.1

[M]-

582.08679

247.1

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

Einecs 255-968-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe