PubChemLite - 2-(2-hydroxyethoxy)ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-xanthen-9-yl)benzoate (C24H12Cl4I4O7)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)OCCOCCO

InChI

InChI=1S/C24H12Cl4I4O7/c25-14-12(13(15(26)17(28)16(14)27)24(36)38-4-3-37-2-1-33)11-7-5-9(29)20(34)18(31)22(7)39-23-8(11)6-10(30)21(35)19(23)32/h5-6,33-34H,1-4H2

InChIKey

PBNNQNTVVZTPCJ-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethoxy)ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate

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]+	1060.5589	247.5
[M+Na]+	1082.5408	236.1
[M-H]-	1058.5443	240.0
[M+NH4]+	1077.5854	241.5
[M+K]+	1098.5148	247.5
[M+H-H2O]+	1042.5489	236.0
[M+HCOO]-	1104.5498	237.0
[M+CH3COO]-	1118.5655	261.1
[M+Na-2H]-	1080.5263	225.8
[M]+	1059.5511	245.4
[M]-	1059.5521	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1060.5589

247.5

[M+Na]+

1082.5408

236.1

[M-H]-

1058.5443

240.0

[M+NH4]+

1077.5854

241.5

[M+K]+

1098.5148

247.5

[M+H-H2O]+

1042.5489

236.0

[M+HCOO]-

1104.5498

237.0

[M+CH3COO]-

1118.5655

261.1

[M+Na-2H]-

1080.5263

225.8

[M]+

1059.5511

245.4

[M]-

1059.5521

245.4

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

2-(2-hydroxyethoxy)ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-xanthen-9-yl)benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe