PubChemLite - [3-acetoxy-2,4-dichloro-5-[(z)-[(2,5-dichlorophenyl)hydrazono]methyl]-9-oxo-xanthen-1-yl] acetate (C24H14Cl4N2O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C(=C(C2=C1C(=O)C3=CC=CC(=C3O2)/C=N\NC4=C(C=CC(=C4)Cl)Cl)Cl)OC(=O)C)Cl

InChI

InChI=1S/C24H14Cl4N2O6/c1-10(31)34-22-17-20(33)14-5-3-4-12(9-29-30-16-8-13(25)6-7-15(16)26)21(14)36-23(17)19(28)24(18(22)27)35-11(2)32/h3-9,30H,1-2H3/b29-9-

InChIKey

WHRBDHLMCXIFMS-JNNAGZRYSA-N

Compound name

[3-acetyloxy-2,4-dichloro-5-[(Z)-[(2,5-dichlorophenyl)hydrazinylidene]methyl]-9-oxoxanthen-1-yl] acetate

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]+	566.96788	221.1
[M+Na]+	588.94982	233.3
[M-H]-	564.95332	229.4
[M+NH4]+	583.99442	228.8
[M+K]+	604.92376	230.2
[M+H-H2O]+	548.95786	214.6
[M+HCOO]-	610.95880	224.7
[M+CH3COO]-	624.97445	254.3
[M+Na-2H]-	586.93527	221.4
[M]+	565.96005	235.5
[M]-	565.96115	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.96788

221.1

[M+Na]+

588.94982

233.3

[M-H]-

564.95332

229.4

[M+NH4]+

583.99442

228.8

[M+K]+

604.92376

230.2

[M+H-H2O]+

548.95786

214.6

[M+HCOO]-

610.95880

224.7

[M+CH3COO]-

624.97445

254.3

[M+Na-2H]-

586.93527

221.4

[M]+

565.96005

235.5

[M]-

565.96115

235.5

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

[3-acetoxy-2,4-dichloro-5-[(z)-[(2,5-dichlorophenyl)hydrazono]methyl]-9-oxo-xanthen-1-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe