PubChemLite - 769152-59-2 (C25H22BrN3O4)

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=CC=C3C

InChI

InChI=1S/C25H22BrN3O4/c1-3-17-8-11-20(12-9-17)28-23(30)24(31)29-27-15-18-14-19(26)10-13-22(18)33-25(32)21-7-5-4-6-16(21)2/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)/b27-15+

InChIKey

XPIAARQYZIMDNL-JFLMPSFJSA-N

Compound name

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

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]+	508.08666	212.6
[M+Na]+	530.06860	218.4
[M-H]-	506.07210	224.6
[M+NH4]+	525.11320	221.8
[M+K]+	546.04254	206.8
[M+H-H2O]+	490.07664	206.6
[M+HCOO]-	552.07758	234.0
[M+CH3COO]-	566.09323	243.9
[M+Na-2H]-	528.05405	213.4
[M]+	507.07883	232.3
[M]-	507.07993	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.08666

212.6

[M+Na]+

530.06860

218.4

[M-H]-

506.07210

224.6

[M+NH4]+

525.11320

221.8

[M+K]+

546.04254

206.8

[M+H-H2O]+

490.07664

206.6

[M+HCOO]-

552.07758

234.0

[M+CH3COO]-

566.09323

243.9

[M+Na-2H]-

528.05405

213.4

[M]+

507.07883

232.3

[M]-

507.07993

232.3

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

769152-59-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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