PubChemLite - 769148-78-9 (C26H24BrN3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)OCC

InChI

InChI=1S/C26H24BrN3O5/c1-3-17-5-10-21(11-6-17)29-24(31)25(32)30-28-16-19-15-20(27)9-14-23(19)35-26(33)18-7-12-22(13-8-18)34-4-2/h5-16H,3-4H2,1-2H3,(H,29,31)(H,30,32)/b28-16+

InChIKey

LCTUKCZVWRZDFY-LQKURTRISA-N

Compound name

[4-bromo-2-[(E)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

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]+	538.09718	218.7
[M+Na]+	560.07912	223.7
[M-H]-	536.08262	230.4
[M+NH4]+	555.12372	226.6
[M+K]+	576.05306	212.7
[M+H-H2O]+	520.08716	212.2
[M+HCOO]-	582.08810	239.9
[M+CH3COO]-	596.10375	248.6
[M+Na-2H]-	558.06457	219.2
[M]+	537.08935	239.8
[M]-	537.09045	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.09718

218.7

[M+Na]+

560.07912

223.7

[M-H]-

536.08262

230.4

[M+NH4]+

555.12372

226.6

[M+K]+

576.05306

212.7

[M+H-H2O]+

520.08716

212.2

[M+HCOO]-

582.08810

239.9

[M+CH3COO]-

596.10375

248.6

[M+Na-2H]-

558.06457

219.2

[M]+

537.08935

239.8

[M]-

537.09045

239.8

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

769148-78-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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