PubChemLite - 4-(2-((2-isopropyl-5-methylphenoxy)acetyl)carbohydrazonoyl)phenyl 2-iodobenzoate (C26H25IN2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(C)C)OCC(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3I

InChI

InChI=1S/C26H25IN2O4/c1-17(2)21-13-8-18(3)14-24(21)32-16-25(30)29-28-15-19-9-11-20(12-10-19)33-26(31)22-6-4-5-7-23(22)27/h4-15,17H,16H2,1-3H3,(H,29,30)/b28-15+

InChIKey

SDKWGRBIQLAPAA-RWPZCVJISA-N

Compound name

[4-[(E)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

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]+	557.09318	226.8
[M+Na]+	579.07512	223.5
[M-H]-	555.07862	229.1
[M+NH4]+	574.11972	230.2
[M+K]+	595.04906	225.7
[M+H-H2O]+	539.08316	211.5
[M+HCOO]-	601.08410	243.9
[M+CH3COO]-	615.09975	245.2
[M+Na-2H]-	577.06057	213.2
[M]+	556.08535	227.2
[M]-	556.08645	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.09318

226.8

[M+Na]+

579.07512

223.5

[M-H]-

555.07862

229.1

[M+NH4]+

574.11972

230.2

[M+K]+

595.04906

225.7

[M+H-H2O]+

539.08316

211.5

[M+HCOO]-

601.08410

243.9

[M+CH3COO]-

615.09975

245.2

[M+Na-2H]-

577.06057

213.2

[M]+

556.08535

227.2

[M]-

556.08645

227.2

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

4-(2-((2-isopropyl-5-methylphenoxy)acetyl)carbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe