PubChemLite - 1-(2-(((2-iodobenzoyl)amino)acetyl)carbohydrazonoyl)-2-naphthyl 3-methylbenzoate (C28H22IN3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=O)CNC(=O)C4=CC=CC=C4I

InChI

InChI=1S/C28H22IN3O4/c1-18-7-6-9-20(15-18)28(35)36-25-14-13-19-8-2-3-10-21(19)23(25)16-31-32-26(33)17-30-27(34)22-11-4-5-12-24(22)29/h2-16H,17H2,1H3,(H,30,34)(H,32,33)/b31-16+

InChIKey

BJIKIPRVHLUHFC-WCMJOSRZSA-N

Compound name

[1-[(E)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-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]+	592.07278	231.7
[M+Na]+	614.05472	227.9
[M-H]-	590.05822	234.4
[M+NH4]+	609.09932	233.8
[M+K]+	630.02866	229.2
[M+H-H2O]+	574.06276	215.7
[M+HCOO]-	636.06370	248.6
[M+CH3COO]-	650.07935	252.4
[M+Na-2H]-	612.04017	221.3
[M]+	591.06495	229.9
[M]-	591.06605	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.07278

231.7

[M+Na]+

614.05472

227.9

[M-H]-

590.05822

234.4

[M+NH4]+

609.09932

233.8

[M+K]+

630.02866

229.2

[M+H-H2O]+

574.06276

215.7

[M+HCOO]-

636.06370

248.6

[M+CH3COO]-

650.07935

252.4

[M+Na-2H]-

612.04017

221.3

[M]+

591.06495

229.9

[M]-

591.06605

229.9

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

1-(2-(((2-iodobenzoyl)amino)acetyl)carbohydrazonoyl)-2-naphthyl 3-methylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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