PubChemLite - [3-acetoxy-2,4-dichloro-5-[(z)-[(2,4-difluorophenyl)hydrazono]methyl]-9-oxo-xanthen-1-yl] acetate (C24H14Cl2F2N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H14Cl2F2N2O6/c1-10(31)34-22-17-20(33)14-5-3-4-12(9-29-30-16-7-6-13(27)8-15(16)28)21(14)36-23(17)19(26)24(18(22)25)35-11(2)32/h3-9,30H,1-2H3/b29-9-

InChIKey

BATIMIIDDJNNMG-JNNAGZRYSA-N

Compound name

[3-acetyloxy-2,4-dichloro-5-[(Z)-[(2,4-difluorophenyl)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]+	535.02698	219.8
[M+Na]+	557.00892	233.0
[M-H]-	533.01242	228.6
[M+NH4]+	552.05352	228.3
[M+K]+	572.98286	228.7
[M+H-H2O]+	517.01696	209.5
[M+HCOO]-	579.01790	232.0
[M+CH3COO]-	593.03355	253.0
[M+Na-2H]-	554.99437	221.0
[M]+	534.01915	232.4
[M]-	534.02025	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.02698

219.8

[M+Na]+

557.00892

233.0

[M-H]-

533.01242

228.6

[M+NH4]+

552.05352

228.3

[M+K]+

572.98286

228.7

[M+H-H2O]+

517.01696

209.5

[M+HCOO]-

579.01790

232.0

[M+CH3COO]-

593.03355

253.0

[M+Na-2H]-

554.99437

221.0

[M]+

534.01915

232.4

[M]-

534.02025

232.4

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)-[(2,4-difluorophenyl)hydrazono]methyl]-9-oxo-xanthen-1-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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