PubChemLite - 93858-94-7 (C20H6Br4Cl4O10S2)

Structural Information

Molecular Formula

SMILES

C1=C(C(=C(C(=C1Cl)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=C(C=C(C(=C4Cl)S(=O)(=O)O)O)Cl)Cl)S(=O)(=O)O)O

InChI

InChI=1S/C20H6Br4Cl4O10S2/c21-11-7-10(12(22)14(24)13(11)23)20(38-19(7)31,8-3(25)1-5(29)17(15(8)27)39(32,33)34)9-4(26)2-6(30)18(16(9)28)40(35,36)37/h1-2,29-30H,(H,32,33,34)(H,35,36,37)

InChIKey

LOKHDMBPIHPTHW-UHFFFAOYSA-N

Compound name

2,4-dichloro-6-hydroxy-3-[4,5,6,7-tetrabromo-1-(2,6-dichloro-4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic 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]+	926.49628	183.5
[M+Na]+	948.47822	189.3
[M-H]-	924.48172	187.8
[M+NH4]+	943.52282	188.0
[M+K]+	964.45216	178.9
[M+H-H2O]+	908.48626	200.1
[M+HCOO]-	970.48720	175.9
[M+CH3COO]-	984.50285	257.1
[M+Na-2H]-	946.46367	183.8
[M]+	925.48845	219.8
[M]-	925.48955	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

926.49628

183.5

[M+Na]+

948.47822

189.3

[M-H]-

924.48172

187.8

[M+NH4]+

943.52282

188.0

[M+K]+

964.45216

178.9

[M+H-H2O]+

908.48626

200.1

[M+HCOO]-

970.48720

175.9

[M+CH3COO]-

984.50285

257.1

[M+Na-2H]-

946.46367

183.8

[M]+

925.48845

219.8

[M]-

925.48955

219.8

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

93858-94-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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