PubChemLite - Tetrabromophenol blue sodium salt (C19H6Br8O5S)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1Br)O)Br)C(=C2C=C(C(=O)C(=C2)Br)Br)C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O

InChI

InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)17(7)28)11(6-3-9(22)18(29)10(23)4-6)12-13(24)14(25)15(26)16(27)19(12)33(30,31)32/h1-4,28H,(H,30,31,32)

InChIKey

XGEHUIVKAMUHDA-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]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]+	978.34758	175.7
[M+Na]+	1000.3295	185.6
[M-H]-	976.33302	179.2
[M+NH4]+	995.37412	179.4
[M+K]+	1016.3035	177.4
[M+H-H2O]+	960.33756	181.6
[M+HCOO]-	1022.3385	177.6
[M+CH3COO]-	1036.3542	254.3
[M+Na-2H]-	998.31497	173.2
[M]+	977.33975	182.9
[M]-	977.34085	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

978.34758

175.7

[M+Na]+

1000.3295

185.6

[M-H]-

976.33302

179.2

[M+NH4]+

995.37412

179.4

[M+K]+

1016.3035

177.4

[M+H-H2O]+

960.33756

181.6

[M+HCOO]-

1022.3385

177.6

[M+CH3COO]-

1036.3542

254.3

[M+Na-2H]-

998.31497

173.2

[M]+

977.33975

182.9

[M]-

977.34085

182.9

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

Tetrabromophenol blue sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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