PubChemLite - 769153-33-5 (C28H22ClN3O4)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)OC(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H22ClN3O4/c1-2-18-7-14-22(15-8-18)31-26(33)27(34)32-30-17-24-23-6-4-3-5-19(23)11-16-25(24)36-28(35)20-9-12-21(29)13-10-20/h3-17H,2H2,1H3,(H,31,33)(H,32,34)/b30-17+

InChIKey

ADPZRUWGLJWSQZ-OCSSWDANSA-N

Compound name

[1-[(E)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-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]+	500.13716	220.1
[M+Na]+	522.11910	225.0
[M-H]-	498.12260	231.1
[M+NH4]+	517.16370	227.6
[M+K]+	538.09304	219.3
[M+H-H2O]+	482.12714	209.1
[M+HCOO]-	544.12808	238.9
[M+CH3COO]-	558.14373	247.9
[M+Na-2H]-	520.10455	221.9
[M]+	499.12933	224.6
[M]-	499.13043	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.13716

220.1

[M+Na]+

522.11910

225.0

[M-H]-

498.12260

231.1

[M+NH4]+

517.16370

227.6

[M+K]+

538.09304

219.3

[M+H-H2O]+

482.12714

209.1

[M+HCOO]-

544.12808

238.9

[M+CH3COO]-

558.14373

247.9

[M+Na-2H]-

520.10455

221.9

[M]+

499.12933

224.6

[M]-

499.13043

224.6

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

769153-33-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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