Bromocresol green sodium (C21H14Br4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1C(=C2C=C(C(=O)C(=C2C)Br)Br)C3=CC=CC=C3S(=O)(=O)O)Br)O)Br

InChI

InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)20(26)18(9)24)17(11-5-3-4-6-16(11)31(28,29)30)13-8-15(23)21(27)19(25)10(13)2/h3-8,26H,1-2H3,(H,28,29,30)

InChIKey

INBQSOALTMPZQK-UHFFFAOYSA-N

Compound name

2-[(3,5-dibromo-4-hydroxy-2-methylphenyl)-(3,5-dibromo-2-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]+	694.736826	172.5
[M+Na]+	716.718768	176.9
[M-H]-	692.722274	177.3
[M+NH4]+	711.763373	178.5
[M+K]+	732.692708	164.6
[M+H-H2O]+	676.726810	189.5
[M+HCOO]-	738.727751	173.7
[M+CH3COO]-	752.743401	249.3
[M+Na-2H]-	714.704216	171.6
[M]+	693.72900142	210.9
[M]-	693.73009858	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.736826

172.5

[M+Na]+

716.718768

176.9

[M-H]-

692.722274

177.3

[M+NH4]+

711.763373

178.5

[M+K]+

732.692708

164.6

[M+H-H2O]+

676.726810

189.5

[M+HCOO]-

738.727751

173.7

[M+CH3COO]-

752.743401

249.3

[M+Na-2H]-

714.704216

171.6

[M]+

693.72900142

210.9

[M]-

693.73009858

210.9

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

Bromocresol green sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe