PubChemLite - Nsc685919 (C28H26BrN7O3)

Structural Information

Molecular Formula

SMILES

CC1=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/C28H26BrN7O3/c1-19-5-8-21(9-6-19)32-33-27(34-35-28(38)24-17-20(29)7-12-25(24)37)23-11-10-22(18-26(23)39-2)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

WBDRSZNAFFEVLA-BJPWPYEYSA-N

Compound name

N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methoxyphenyl]-[(4-methylphenyl)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]+	588.13533	226.7
[M+Na]+	610.11727	233.5
[M-H]-	586.12077	231.5
[M+NH4]+	605.16187	229.8
[M+K]+	626.09121	222.6
[M+H-H2O]+	570.12531	209.9
[M+HCOO]-	632.12625	241.5
[M+CH3COO]-	646.14190	268.9
[M+Na-2H]-	608.10272	223.3
[M]+	587.12750	231.2
[M]-	587.12860	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.13533

226.7

[M+Na]+

610.11727

233.5

[M-H]-

586.12077

231.5

[M+NH4]+

605.16187

229.8

[M+K]+

626.09121

222.6

[M+H-H2O]+

570.12531

209.9

[M+HCOO]-

632.12625

241.5

[M+CH3COO]-

646.14190

268.9

[M+Na-2H]-

608.10272

223.3

[M]+

587.12750

231.2

[M]-

587.12860

231.2

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

Nsc685919

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe