4-br-2-(2-(2-(2-naphthyloxy)propanoyl)carbohydrazonoyl)phenyl 4-methoxybenzoate (C28H23BrN2O5)

Structural Information

Molecular Formula

SMILES

CC(C(=O)N/N=C/C1=C(C=CC(=C1)Br)OC(=O)C2=CC=C(C=C2)OC)OC3=CC4=CC=CC=C4C=C3

InChI

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

InChIKey

KPMHRWJIMGYXOS-OCSSWDANSA-N

Compound name

[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)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]+	547.086316	222.9
[M+Na]+	569.068258	228.3
[M-H]-	545.071764	235.1
[M+NH4]+	564.112863	231.2
[M+K]+	585.042198	218.1
[M+H-H2O]+	529.076300	216.9
[M+HCOO]-	591.077241	241.7
[M+CH3COO]-	605.092891	248.8
[M+Na-2H]-	567.053706	224.6
[M]+	546.07849142	244.6
[M]-	546.07958858	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.086316

222.9

[M+Na]+

569.068258

228.3

[M-H]-

545.071764

235.1

[M+NH4]+

564.112863

231.2

[M+K]+

585.042198

218.1

[M+H-H2O]+

529.076300

216.9

[M+HCOO]-

591.077241

241.7

[M+CH3COO]-

605.092891

248.8

[M+Na-2H]-

567.053706

224.6

[M]+

546.07849142

244.6

[M]-

546.07958858

244.6

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

4-br-2-(2-(2-(2-naphthyloxy)propanoyl)carbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe