PubChemLite - 765277-20-1 (C28H22ClN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)NC(=O)C(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)OC(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C28H22ClN3O5/c1-17-23(29)8-5-9-24(17)31-26(33)27(34)32-30-16-22-21-7-4-3-6-18(21)12-15-25(22)37-28(35)19-10-13-20(36-2)14-11-19/h3-16H,1-2H3,(H,31,33)(H,32,34)/b30-16+

InChIKey

OFYFGMUJXDYARP-OKCVXOCRSA-N

Compound name

[1-[(E)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 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]+	516.13208	223.0
[M+Na]+	538.11402	228.4
[M-H]-	514.11752	234.4
[M+NH4]+	533.15862	230.0
[M+K]+	554.08796	223.8
[M+H-H2O]+	498.12206	211.9
[M+HCOO]-	560.12300	241.9
[M+CH3COO]-	574.13865	251.5
[M+Na-2H]-	536.09947	224.2
[M]+	515.12425	229.3
[M]-	515.12535	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.13208

223.0

[M+Na]+

538.11402

228.4

[M-H]-

514.11752

234.4

[M+NH4]+

533.15862

230.0

[M+K]+

554.08796

223.8

[M+H-H2O]+

498.12206

211.9

[M+HCOO]-

560.12300

241.9

[M+CH3COO]-

574.13865

251.5

[M+Na-2H]-

536.09947

224.2

[M]+

515.12425

229.3

[M]-

515.12535

229.3

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

765277-20-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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