PubChemLite - Bromoxylenol blue (C23H20Br2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1O)Br)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C)O)Br)C

InChI

InChI=1S/C23H20Br2O5S/c1-11-9-16(13(3)19(24)21(11)26)23(17-10-12(2)22(27)20(25)14(17)4)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3

InChIKey

MRDOFVRMTNWMDA-UHFFFAOYSA-N

Compound name

2-bromo-4-[3-(3-bromo-4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3,6-dimethylphenol

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]+	566.94708	185.1
[M+Na]+	588.92902	197.8
[M-H]-	564.93252	196.9
[M+NH4]+	583.97362	200.1
[M+K]+	604.90296	184.1
[M+H-H2O]+	548.93706	194.2
[M+HCOO]-	610.93800	193.5
[M+CH3COO]-	624.95365	197.4
[M+Na-2H]-	586.91447	187.6
[M]+	565.93925	225.2
[M]-	565.94035	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.94708

185.1

[M+Na]+

588.92902

197.8

[M-H]-

564.93252

196.9

[M+NH4]+

583.97362

200.1

[M+K]+

604.90296

184.1

[M+H-H2O]+

548.93706

194.2

[M+HCOO]-

610.93800

193.5

[M+CH3COO]-

624.95365

197.4

[M+Na-2H]-

586.91447

187.6

[M]+

565.93925

225.2

[M]-

565.94035

225.2

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

Bromoxylenol blue

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe