PubChemLite - Nsc685922 (C28H26BrN7O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N=N/C(=N\NC(=O)C2=C(C=CC(=C2)Br)O)/C3=C(C=C(C=C3)N(CCC#N)CCC#N)OC

InChI

InChI=1S/C28H26BrN7O4/c1-39-22-9-6-20(7-10-22)32-33-27(34-35-28(38)24-17-19(29)5-12-25(24)37)23-11-8-21(18-26(23)40-2)36(15-3-13-30)16-4-14-31/h5-12,17-18,37H,3-4,15-16H2,1-2H3,(H,35,38)/b33-32?,34-27-

InChIKey

ABCAFUPWMLRGJX-BJPWPYEYSA-N

Compound name

N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methoxyphenyl]-[(4-methoxyphenyl)diazenyl]methylidene]amino]-5-bromo-2-hydroxybenzamide

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]+	604.13028	226.7
[M+Na]+	626.11222	233.2
[M-H]-	602.11572	231.4
[M+NH4]+	621.15682	229.3
[M+K]+	642.08616	222.9
[M+H-H2O]+	586.12026	209.7
[M+HCOO]-	648.12120	241.5
[M+CH3COO]-	662.13685	270.1
[M+Na-2H]-	624.09767	223.5
[M]+	603.12245	231.9
[M]-	603.12355	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.13028

226.7

[M+Na]+

626.11222

233.2

[M-H]-

602.11572

231.4

[M+NH4]+

621.15682

229.3

[M+K]+

642.08616

222.9

[M+H-H2O]+

586.12026

209.7

[M+HCOO]-

648.12120

241.5

[M+CH3COO]-

662.13685

270.1

[M+Na-2H]-

624.09767

223.5

[M]+

603.12245

231.9

[M]-

603.12355

231.9

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

Nsc685922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe