PubChemLite - [3-acetoxy-2,4-dichloro-5-[(z)-[(2-chlorophenyl)hydrazono]methyl]-9-oxo-xanthen-1-yl] acetate (C24H15Cl3N2O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C(=C(C2=C1C(=O)C3=CC=CC(=C3O2)/C=N\NC4=CC=CC=C4Cl)Cl)OC(=O)C)Cl

InChI

InChI=1S/C24H15Cl3N2O6/c1-11(30)33-22-17-20(32)14-7-5-6-13(10-28-29-16-9-4-3-8-15(16)25)21(14)35-23(17)19(27)24(18(22)26)34-12(2)31/h3-10,29H,1-2H3/b28-10-

InChIKey

AUTIQSDZTXJAGG-LGUSAWBASA-N

Compound name

[3-acetyloxy-2,4-dichloro-5-[(Z)-[(2-chlorophenyl)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]+	533.00688	217.6
[M+Na]+	554.98882	229.7
[M-H]-	530.99232	227.4
[M+NH4]+	550.03342	226.4
[M+K]+	570.96276	226.0
[M+H-H2O]+	514.99686	210.0
[M+HCOO]-	576.99780	226.6
[M+CH3COO]-	591.01345	250.0
[M+Na-2H]-	552.97427	219.7
[M]+	531.99905	232.2
[M]-	532.00015	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.00688

217.6

[M+Na]+

554.98882

229.7

[M-H]-

530.99232

227.4

[M+NH4]+

550.03342

226.4

[M+K]+

570.96276

226.0

[M+H-H2O]+

514.99686

210.0

[M+HCOO]-

576.99780

226.6

[M+CH3COO]-

591.01345

250.0

[M+Na-2H]-

552.97427

219.7

[M]+

531.99905

232.2

[M]-

532.00015

232.2

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-chlorophenyl)hydrazono]methyl]-9-oxo-xanthen-1-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe