4-bromo-2-(2-(1-naphthylacetyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate (C28H23BrN2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)CC3=CC=CC4=CC=CC=C43)OC

InChI

InChI=1S/C28H23BrN2O5/c1-34-25-12-10-20(15-26(25)35-2)28(33)36-24-13-11-22(29)14-21(24)17-30-31-27(32)16-19-8-5-7-18-6-3-4-9-23(18)19/h3-15,17H,16H2,1-2H3,(H,31,32)/b30-17+

InChIKey

VORKILCFWPYDFL-OCSSWDANSA-N

Compound name

[4-bromo-2-[(E)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

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]+	547.086316	223.3
[M+Na]+	569.068258	229.9
[M-H]-	545.071764	235.8
[M+NH4]+	564.112863	232.0
[M+K]+	585.042198	219.2
[M+H-H2O]+	529.076300	217.1
[M+HCOO]-	591.077241	243.0
[M+CH3COO]-	605.092891	249.2
[M+Na-2H]-	567.053706	225.3
[M]+	546.07849142	246.0
[M]-	546.07958858	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.086316

223.3

[M+Na]+

569.068258

229.9

[M-H]-

545.071764

235.8

[M+NH4]+

564.112863

232.0

[M+K]+

585.042198

219.2

[M+H-H2O]+

529.076300

217.1

[M+HCOO]-

591.077241

243.0

[M+CH3COO]-

605.092891

249.2

[M+Na-2H]-

567.053706

225.3

[M]+

546.07849142

246.0

[M]-

546.07958858

246.0

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-(1-naphthylacetyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe