PubChemLite - Thymol blue (C27H30O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

InChI

InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3

InChIKey

PRZSXZWFJHEZBJ-UHFFFAOYSA-N

Compound name

4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-5-methyl-2-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]+	467.18868	208.2
[M+Na]+	489.17062	221.9
[M+NH4]+	484.21522	217.3
[M+K]+	505.14456	212.1
[M-H]-	465.17412	214.1
[M+Na-2H]-	487.15607	216.0
[M]+	466.18085	212.8
[M]-	466.18195	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18868

208.2

[M+Na]+

489.17062

221.9

[M+NH4]+

484.21522

217.3

[M+K]+

505.14456

212.1

[M-H]-

465.17412

214.1

[M+Na-2H]-

487.15607

216.0

[M]+

466.18085

212.8

[M]-

466.18195

212.8

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

Thymol blue

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe