4-bromo-2-(2-(((4-ethoxybenzoyl)amino)acetyl)carbohydrazonoyl)phenyl benzoate (C25H22BrN3O5)

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=C3

InChI

InChI=1S/C25H22BrN3O5/c1-2-33-21-11-8-17(9-12-21)24(31)27-16-23(30)29-28-15-19-14-20(26)10-13-22(19)34-25(32)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3,(H,27,31)(H,29,30)/b28-15+

InChIKey

WRAKWZQJUYQYHY-RWPZCVJISA-N

Compound name

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

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]+	524.081576	213.6
[M+Na]+	546.063518	218.2
[M-H]-	522.067024	225.1
[M+NH4]+	541.108123	221.7
[M+K]+	562.037458	207.3
[M+H-H2O]+	506.071560	207.2
[M+HCOO]-	568.072501	235.2
[M+CH3COO]-	582.088151	245.3
[M+Na-2H]-	544.048966	215.4
[M]+	523.07375142	234.2
[M]-	523.07484858	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.081576

213.6

[M+Na]+

546.063518

218.2

[M-H]-

522.067024

225.1

[M+NH4]+

541.108123

221.7

[M+K]+

562.037458

207.3

[M+H-H2O]+

506.071560

207.2

[M+HCOO]-

568.072501

235.2

[M+CH3COO]-

582.088151

245.3

[M+Na-2H]-

544.048966

215.4

[M]+

523.07375142

234.2

[M]-

523.07484858

234.2

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

4-bromo-2-(2-(((4-ethoxybenzoyl)amino)acetyl)carbohydrazonoyl)phenyl benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe