PubChemLite - 767335-72-8 (C25H22BrN3O6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC(=CC=C3)OC

InChI

InChI=1S/C25H22BrN3O6/c1-3-34-20-10-7-16(8-11-20)25(32)35-22-12-9-18(26)13-17(22)15-27-29-24(31)23(30)28-19-5-4-6-21(14-19)33-2/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)/b27-15+

InChIKey

YMAFGNABIFHHKB-JFLMPSFJSA-N

Compound name

[4-bromo-2-[(E)-[[2-(3-methoxyanilino)-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]+	540.07648	215.9
[M+Na]+	562.05842	221.0
[M-H]-	538.06192	227.7
[M+NH4]+	557.10302	223.5
[M+K]+	578.03236	211.0
[M+H-H2O]+	522.06646	209.2
[M+HCOO]-	584.06740	237.5
[M+CH3COO]-	598.08305	248.0
[M+Na-2H]-	560.04387	217.1
[M]+	539.06865	237.9
[M]-	539.06975	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.07648

215.9

[M+Na]+

562.05842

221.0

[M-H]-

538.06192

227.7

[M+NH4]+

557.10302

223.5

[M+K]+

578.03236

211.0

[M+H-H2O]+

522.06646

209.2

[M+HCOO]-

584.06740

237.5

[M+CH3COO]-

598.08305

248.0

[M+Na-2H]-

560.04387

217.1

[M]+

539.06865

237.9

[M]-

539.06975

237.9

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

767335-72-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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