PubChemLite - Bromcresol purple sodium (C21H16Br2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)Br)C(=C2C=C(C(=O)C(=C2)Br)C)C3=CC=CC=C3S(=O)(=O)O

InChI

InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28/h3-10,24H,1-2H3,(H,26,27,28)

InChIKey

HJZFRHKAXRLQSG-UHFFFAOYSA-N

Compound name

2-[(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-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]+	538.91578	180.3
[M+Na]+	560.89772	189.7
[M-H]-	536.90122	189.7
[M+NH4]+	555.94232	191.0
[M+K]+	576.87166	173.5
[M+H-H2O]+	520.90576	187.2
[M+HCOO]-	582.90670	187.5
[M+CH3COO]-	596.92235	232.7
[M+Na-2H]-	558.88317	181.5
[M]+	537.90795	215.3
[M]-	537.90905	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.91578

180.3

[M+Na]+

560.89772

189.7

[M-H]-

536.90122

189.7

[M+NH4]+

555.94232

191.0

[M+K]+

576.87166

173.5

[M+H-H2O]+

520.90576

187.2

[M+HCOO]-

582.90670

187.5

[M+CH3COO]-

596.92235

232.7

[M+Na-2H]-

558.88317

181.5

[M]+

537.90795

215.3

[M]-

537.90905

215.3

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

Bromcresol purple sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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