PubChemLite - 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid (C20H4Br4Cl4O5)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)O)Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O

InChI

InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)

InChIKey

RIVZUHBWXRGVOG-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

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]+	780.56188	186.3
[M+Na]+	802.54382	192.7
[M-H]-	778.54732	190.1
[M+NH4]+	797.58842	191.9
[M+K]+	818.51776	181.9
[M+H-H2O]+	762.55186	202.0
[M+HCOO]-	824.55280	181.8
[M+CH3COO]-	838.56845	190.5
[M+Na-2H]-	800.52927	184.1
[M]+	779.55405	222.8
[M]-	779.55515	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.56188

186.3

[M+Na]+

802.54382

192.7

[M-H]-

778.54732

190.1

[M+NH4]+

797.58842

191.9

[M+K]+

818.51776

181.9

[M+H-H2O]+

762.55186

202.0

[M+HCOO]-

824.55280

181.8

[M+CH3COO]-

838.56845

190.5

[M+Na-2H]-

800.52927

184.1

[M]+

779.55405

222.8

[M]-

779.55515

222.8

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

2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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