PubChemLite - Dtxsid20889374 (C24H16Hg2O9)

Structural Information

Molecular Formula

SMILES

CC(=O)O[Hg]C1=C(C=CC2=C1OC3=C(C(=O)C=CC3=C2C4=CC=CC=C4C(=O)O)[Hg]OC(=O)C)O

InChI

InChI=1S/C20H10O5.2C2H4O2.2Hg/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;2*1-2(3)4;;/h1-8,21H,(H,23,24);2*1H3,(H,3,4);;/q;;;2*+1/p-2

InChIKey

MVHPQVBKGURXHD-UHFFFAOYSA-L

Compound name

acetyloxy-[5-(acetyloxymercurio)-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury

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]+	853.02798	276.9
[M+Na]+	875.00992	280.7
[M-H]-	851.01342	280.7
[M+NH4]+	870.05452	278.9
[M+K]+	890.98386	278.4
[M+H-H2O]+	835.01796	263.1
[M+HCOO]-	897.01890	286.6
[M+CH3COO]-	911.03455	251.1
[M+Na-2H]-	872.99537	270.0
[M]+	852.02015	284.4
[M]-	852.02125	284.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.02798

276.9

[M+Na]+

875.00992

280.7

[M-H]-

851.01342

280.7

[M+NH4]+

870.05452

278.9

[M+K]+

890.98386

278.4

[M+H-H2O]+

835.01796

263.1

[M+HCOO]-

897.01890

286.6

[M+CH3COO]-

911.03455

251.1

[M+Na-2H]-

872.99537

270.0

[M]+

852.02015

284.4

[M]-

852.02125

284.4

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

Dtxsid20889374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe