PubChemLite - Bromothymol blue (C27H28Br2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C

InChI

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

InChIKey

NUHCTOLBWMJMLX-UHFFFAOYSA-N

Compound name

2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol

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	200.0
[M+Na]+	644.99166	195.3
[M+NH4]+	640.03626	202.0
[M+K]+	660.96560	199.7
[M-H]-	620.99516	202.5
[M+Na-2H]-	642.97711	201.1
[M]+	622.00189	199.6
[M]-	622.00299	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.00972

200.0

[M+Na]+

644.99166

195.3

[M+NH4]+

640.03626

202.0

[M+K]+

660.96560

199.7

[M-H]-

620.99516

202.5

[M+Na-2H]-

642.97711

201.1

[M]+

622.00189

199.6

[M]-

622.00299

199.6

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

Bromothymol blue

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe