PubChemLite - Bromothymol blue sodium salt (C27H28Br2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C(=C1Br)O)C(C)C)C(=C2C=C(C(=O)C(=C2C)Br)C(C)C)C3=CC=CC=C3S(=O)(=O)O

InChI

InChI=1S/C27H28Br2O5S/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6/h7-14,30H,1-6H3,(H,32,33,34)

InChIKey

WXPNWDZVBHQEAA-UHFFFAOYSA-N

Compound name

2-[(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-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]+	623.00972	186.5
[M+Na]+	644.99166	181.5
[M+NH4]+	640.03626	186.2
[M+K]+	660.96560	188.1
[M-H]-	620.99516	187.7
[M+Na-2H]-	642.97711	187.3
[M]+	622.00189	185.3
[M]-	622.00299	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.00972

186.5

[M+Na]+

644.99166

181.5

[M+NH4]+

640.03626

186.2

[M+K]+

660.96560

188.1

[M-H]-

620.99516

187.7

[M+Na-2H]-

642.97711

187.3

[M]+

622.00189

185.3

[M]-

622.00299

185.3

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

Bromothymol blue sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe