769148-67-6 (C24H20BrN3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)OC

InChI

InChI=1S/C24H20BrN3O6/c1-32-19-8-3-15(4-9-19)24(31)34-21-12-5-17(25)13-16(21)14-26-28-23(30)22(29)27-18-6-10-20(33-2)11-7-18/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+

InChIKey

BJHCYJMWBIMNEB-VULFUBBASA-N

Compound name

[4-bromo-2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

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]+	526.060776	211.5
[M+Na]+	548.042718	217.1
[M-H]-	524.046224	223.6
[M+NH4]+	543.087323	219.7
[M+K]+	564.016658	207.3
[M+H-H2O]+	508.050760	205.1
[M+HCOO]-	570.051701	233.5
[M+CH3COO]-	584.067351	245.4
[M+Na-2H]-	546.028166	213.3
[M]+	525.05295142	233.3
[M]-	525.05404858	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.060776

211.5

[M+Na]+

548.042718

217.1

[M-H]-

524.046224

223.6

[M+NH4]+

543.087323

219.7

[M+K]+

564.016658

207.3

[M+H-H2O]+

508.050760

205.1

[M+HCOO]-

570.051701

233.5

[M+CH3COO]-

584.067351

245.4

[M+Na-2H]-

546.028166

213.3

[M]+

525.05295142

233.3

[M]-

525.05404858

233.3

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

769148-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe