764656-86-2 (C25H21BrClN3O5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)NCC(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3Cl

InChI

InChI=1S/C25H21BrClN3O5/c1-2-34-19-10-7-16(8-11-19)24(32)28-15-23(31)30-29-14-17-13-18(26)9-12-22(17)35-25(33)20-5-3-4-6-21(20)27/h3-14H,2,15H2,1H3,(H,28,32)(H,30,31)/b29-14+

InChIKey

IWKLEJQDSPXMDT-IPPBACCNSA-N

Compound name

[4-bromo-2-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

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]+	558.042616	219.2
[M+Na]+	580.024558	225.8
[M-H]-	556.028064	231.1
[M+NH4]+	575.069163	227.4
[M+K]+	595.998498	213.4
[M+H-H2O]+	540.032600	213.9
[M+HCOO]-	602.033541	236.7
[M+CH3COO]-	616.049191	249.6
[M+Na-2H]-	578.010006	220.1
[M]+	557.03479142	242.8
[M]-	557.03588858	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.042616

219.2

[M+Na]+

580.024558

225.8

[M-H]-

556.028064

231.1

[M+NH4]+

575.069163

227.4

[M+K]+

595.998498

213.4

[M+H-H2O]+

540.032600

213.9

[M+HCOO]-

602.033541

236.7

[M+CH3COO]-

616.049191

249.6

[M+Na-2H]-

578.010006

220.1

[M]+

557.03479142

242.8

[M]-

557.03588858

242.8

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

764656-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe