PubChemLite - [3-acetoxy-2,4-dichloro-9-oxo-5-[(z)-(phenylhydrazono)methyl]xanthen-1-yl] acetate (C24H16Cl2N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H16Cl2N2O6/c1-12(29)32-22-17-20(31)16-10-6-7-14(11-27-28-15-8-4-3-5-9-15)21(16)34-23(17)19(26)24(18(22)25)33-13(2)30/h3-11,28H,1-2H3/b27-11-

InChIKey

DWJFUGZFSHVFHW-BCHBDCPOSA-N

Compound name

[3-acetyloxy-2,4-dichloro-9-oxo-5-[(Z)-(phenylhydrazinylidene)methyl]xanthen-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]+	499.04582	213.4
[M+Na]+	521.02776	224.8
[M-H]-	497.03126	224.2
[M+NH4]+	516.07236	222.9
[M+K]+	537.00170	221.1
[M+H-H2O]+	481.03580	204.6
[M+HCOO]-	543.03674	227.6
[M+CH3COO]-	557.05239	245.3
[M+Na-2H]-	519.01321	217.1
[M]+	498.03799	226.9
[M]-	498.03909	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.04582

213.4

[M+Na]+

521.02776

224.8

[M-H]-

497.03126

224.2

[M+NH4]+

516.07236

222.9

[M+K]+

537.00170

221.1

[M+H-H2O]+

481.03580

204.6

[M+HCOO]-

543.03674

227.6

[M+CH3COO]-

557.05239

245.3

[M+Na-2H]-

519.01321

217.1

[M]+

498.03799

226.9

[M]-

498.03909

226.9

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-9-oxo-5-[(z)-(phenylhydrazono)methyl]xanthen-1-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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