4-(2-(((1-bromo-2-naphthyl)oxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl benzoate (C28H23BrN2O5)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/NC(=O)COC2=C(C3=CC=CC=C3C=C2)Br)OC(=O)C4=CC=CC=C4

InChI

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

InChIKey

JHMDIWKMIHILCW-OCSSWDANSA-N

Compound name

[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 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]+	547.086316	222.7
[M+Na]+	569.068258	228.5
[M-H]-	545.071764	234.9
[M+NH4]+	564.112863	231.2
[M+K]+	585.042198	217.7
[M+H-H2O]+	529.076300	216.5
[M+HCOO]-	591.077241	242.5
[M+CH3COO]-	605.092891	248.0
[M+Na-2H]-	567.053706	225.5
[M]+	546.07849142	245.0
[M]-	546.07958858	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.086316

222.7

[M+Na]+

569.068258

228.5

[M-H]-

545.071764

234.9

[M+NH4]+

564.112863

231.2

[M+K]+

585.042198

217.7

[M+H-H2O]+

529.076300

216.5

[M+HCOO]-

591.077241

242.5

[M+CH3COO]-

605.092891

248.0

[M+Na-2H]-

567.053706

225.5

[M]+

546.07849142

245.0

[M]-

546.07958858

245.0

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

4-(2-(((1-bromo-2-naphthyl)oxy)acetyl)carbohydrazonoyl)-2-ethoxyphenyl benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe