PubChemLite - 4-bromo-2-(2-(4-((4-chlorobenzyl)oxy)benzoyl)carbohydrazonoyl)phenyl 4-methylbenzoate (C29H22BrClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C29H22BrClN2O4/c1-19-2-6-22(7-3-19)29(35)37-27-15-10-24(30)16-23(27)17-32-33-28(34)21-8-13-26(14-9-21)36-18-20-4-11-25(31)12-5-20/h2-17H,18H2,1H3,(H,33,34)/b32-17+

InChIKey

UENIFJZFKMLPMC-VTNSRFBWSA-N

Compound name

[4-bromo-2-[(E)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 4-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]+	577.05245	229.5
[M+Na]+	599.03439	237.2
[M-H]-	575.03789	244.2
[M+NH4]+	594.07899	237.1
[M+K]+	615.00833	224.2
[M+H-H2O]+	559.04243	223.7
[M+HCOO]-	621.04337	246.2
[M+CH3COO]-	635.05902	251.2
[M+Na-2H]-	597.01984	230.1
[M]+	576.04462	252.8
[M]-	576.04572	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.05245

229.5

[M+Na]+

599.03439

237.2

[M-H]-

575.03789

244.2

[M+NH4]+

594.07899

237.1

[M+K]+

615.00833

224.2

[M+H-H2O]+

559.04243

223.7

[M+HCOO]-

621.04337

246.2

[M+CH3COO]-

635.05902

251.2

[M+Na-2H]-

597.01984

230.1

[M]+

576.04462

252.8

[M]-

576.04572

252.8

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-((4-chlorobenzyl)oxy)benzoyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe