PubChemLite - [3-acetoxy-2,4-dichloro-5-[(z)-[(3-fluorophenyl)hydrazono]methyl]-9-oxo-xanthen-1-yl] acetate (C24H15Cl2FN2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H15Cl2FN2O6/c1-11(30)33-22-17-20(32)16-8-3-5-13(10-28-29-15-7-4-6-14(27)9-15)21(16)35-23(17)19(26)24(18(22)25)34-12(2)31/h3-10,29H,1-2H3/b28-10-

InChIKey

FQWPXOHYMSEEEV-LGUSAWBASA-N

Compound name

[3-acetyloxy-2,4-dichloro-5-[(Z)-[(3-fluorophenyl)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]+	517.03638	216.6
[M+Na]+	539.01832	228.9
[M-H]-	515.02182	226.4
[M+NH4]+	534.06292	225.6
[M+K]+	554.99226	224.9
[M+H-H2O]+	499.02636	207.1
[M+HCOO]-	561.02730	229.8
[M+CH3COO]-	575.04295	249.2
[M+Na-2H]-	537.00377	219.0
[M]+	516.02855	229.7
[M]-	516.02965	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.03638

216.6

[M+Na]+

539.01832

228.9

[M-H]-

515.02182

226.4

[M+NH4]+

534.06292

225.6

[M+K]+

554.99226

224.9

[M+H-H2O]+

499.02636

207.1

[M+HCOO]-

561.02730

229.8

[M+CH3COO]-

575.04295

249.2

[M+Na-2H]-

537.00377

219.0

[M]+

516.02855

229.7

[M]-

516.02965

229.7

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)-[(3-fluorophenyl)hydrazono]methyl]-9-oxo-xanthen-1-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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