PubChemLite - [2,2'-bibenzo[b]thiophene]-3,3'-diol, 6,6'-dichloro-4,4'-dimethyl-, bis(hydrogen sulfate), disodium salt (C18H12Cl2O8S4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1C(=C(S2)C3=C(C4=C(S3)C=C(C=C4C)Cl)OS(=O)(=O)O)OS(=O)(=O)O)Cl

InChI

InChI=1S/C18H12Cl2O8S4/c1-7-3-9(19)5-11-13(7)15(27-31(21,22)23)17(29-11)18-16(28-32(24,25)26)14-8(2)4-10(20)6-12(14)30-18/h3-6H,1-2H3,(H,21,22,23)(H,24,25,26)

InChIKey

KEEYROYGYFYMHV-UHFFFAOYSA-N

Compound name

[6-chloro-2-(6-chloro-4-methyl-3-sulfooxy-1-benzothiophen-2-yl)-4-methyl-1-benzothiophen-3-yl] hydrogen sulfate

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]+	554.88648	223.6
[M+Na]+	576.86842	235.4
[M-H]-	552.87192	229.7
[M+NH4]+	571.91302	234.8
[M+K]+	592.84236	228.3
[M+H-H2O]+	536.87646	224.4
[M+HCOO]-	598.87740	217.2
[M+CH3COO]-	612.89305	232.5
[M+Na-2H]-	574.85387	229.1
[M]+	553.87865	236.7
[M]-	553.87975	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.88648

223.6

[M+Na]+

576.86842

235.4

[M-H]-

552.87192

229.7

[M+NH4]+

571.91302

234.8

[M+K]+

592.84236

228.3

[M+H-H2O]+

536.87646

224.4

[M+HCOO]-

598.87740

217.2

[M+CH3COO]-

612.89305

232.5

[M+Na-2H]-

574.85387

229.1

[M]+

553.87865

236.7

[M]-

553.87975

236.7

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

[2,2'-bibenzo[b]thiophene]-3,3'-diol, 6,6'-dichloro-4,4'-dimethyl-, bis(hydrogen sulfate), disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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