PubChemLite - 769153-40-4 (C25H22ClN3O5)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3Cl)OC

InChI

InChI=1S/C25H22ClN3O5/c1-3-16-8-11-18(12-9-16)28-23(30)24(31)29-27-15-17-10-13-21(22(14-17)33-2)34-25(32)19-6-4-5-7-20(19)26/h4-15H,3H2,1-2H3,(H,28,30)(H,29,31)/b27-15+

InChIKey

PTNGSGVKSYASCJ-JFLMPSFJSA-N

Compound name

[4-[(E)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

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]+	480.13208	214.7
[M+Na]+	502.11402	219.6
[M-H]-	478.11752	225.4
[M+NH4]+	497.15862	222.4
[M+K]+	518.08796	215.4
[M+H-H2O]+	462.12206	204.1
[M+HCOO]-	524.12300	235.3
[M+CH3COO]-	538.13865	243.6
[M+Na-2H]-	500.09947	214.8
[M]+	479.12425	220.8
[M]-	479.12535	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.13208

214.7

[M+Na]+

502.11402

219.6

[M-H]-

478.11752

225.4

[M+NH4]+

497.15862

222.4

[M+K]+

518.08796

215.4

[M+H-H2O]+

462.12206

204.1

[M+HCOO]-

524.12300

235.3

[M+CH3COO]-

538.13865

243.6

[M+Na-2H]-

500.09947

214.8

[M]+

479.12425

220.8

[M]-

479.12535

220.8

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

769153-40-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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