PubChemLite - Bromochlorophenol blue sodium salt (C19H10Br2Cl2O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=C2C=C(C(=O)C(=C2)Br)Cl)C3=CC(=C(C(=C3)Br)O)Cl)S(=O)(=O)O

InChI

InChI=1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)18(12)24)17(10-6-13(21)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)

InChIKey

KGDDIJKLMLNSCH-UHFFFAOYSA-N

Compound name

2-[(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-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]+	578.80654	179.7
[M+Na]+	600.78848	191.6
[M-H]-	576.79198	189.5
[M+NH4]+	595.83308	190.8
[M+K]+	616.76242	173.7
[M+H-H2O]+	560.79652	188.5
[M+HCOO]-	622.79746	180.4
[M+CH3COO]-	636.81311	233.8
[M+Na-2H]-	598.77393	181.6
[M]+	577.79871	216.7
[M]-	577.79981	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.80654

179.7

[M+Na]+

600.78848

191.6

[M-H]-

576.79198

189.5

[M+NH4]+

595.83308

190.8

[M+K]+

616.76242

173.7

[M+H-H2O]+

560.79652

188.5

[M+HCOO]-

622.79746

180.4

[M+CH3COO]-

636.81311

233.8

[M+Na-2H]-

598.77393

181.6

[M]+

577.79871

216.7

[M]-

577.79981

216.7

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

Bromochlorophenol blue sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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