764656-96-4 (C23H16BrCl2N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Br)C(=O)NCC(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C23H16BrCl2N3O4/c24-16-3-1-2-15(10-16)22(31)27-13-21(30)29-28-12-14-4-7-18(8-5-14)33-23(32)19-9-6-17(25)11-20(19)26/h1-12H,13H2,(H,27,31)(H,29,30)/b28-12+

InChIKey

MKEGYHGYXVDYIE-KVSWJAHQSA-N

Compound name

[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

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]+	547.977376	212.6
[M+Na]+	569.959318	221.3
[M-H]-	545.962824	224.4
[M+NH4]+	565.003923	222.2
[M+K]+	585.933258	207.3
[M+H-H2O]+	529.967360	208.9
[M+HCOO]-	591.968301	226.2
[M+CH3COO]-	605.983951	245.3
[M+Na-2H]-	567.944766	214.0
[M]+	546.96955142	236.0
[M]-	546.97064858	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.977376

212.6

[M+Na]+

569.959318

221.3

[M-H]-

545.962824

224.4

[M+NH4]+

565.003923

222.2

[M+K]+

585.933258

207.3

[M+H-H2O]+

529.967360

208.9

[M+HCOO]-

591.968301

226.2

[M+CH3COO]-

605.983951

245.3

[M+Na-2H]-

567.944766

214.0

[M]+

546.96955142

236.0

[M]-

546.97064858

236.0

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

764656-96-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe