PubChemLite - 764657-09-2 (C28H21Cl2N3O5)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=CC=CC3=CC=CC=C32)OC(=O)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H21Cl2N3O5/c1-2-37-25-14-17(10-13-24(25)38-28(36)21-12-11-19(29)15-22(21)30)16-31-33-27(35)26(34)32-23-9-5-7-18-6-3-4-8-20(18)23/h3-16H,2H2,1H3,(H,32,34)(H,33,35)/b31-16+

InChIKey

PLGGHNFLLYWBNT-WCMJOSRZSA-N

Compound name

[2-ethoxy-4-[(E)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

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]+	550.09308	227.6
[M+Na]+	572.07502	233.6
[M-H]-	548.07852	238.3
[M+NH4]+	567.11962	234.0
[M+K]+	588.04896	228.2
[M+H-H2O]+	532.08306	217.5
[M+HCOO]-	594.08400	241.8
[M+CH3COO]-	608.09965	254.6
[M+Na-2H]-	570.06047	228.3
[M]+	549.08525	235.9
[M]-	549.08635	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.09308

227.6

[M+Na]+

572.07502

233.6

[M-H]-

548.07852

238.3

[M+NH4]+

567.11962

234.0

[M+K]+

588.04896

228.2

[M+H-H2O]+

532.08306

217.5

[M+HCOO]-

594.08400

241.8

[M+CH3COO]-

608.09965

254.6

[M+Na-2H]-

570.06047

228.3

[M]+

549.08525

235.9

[M]-

549.08635

235.9

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

764657-09-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe