CID 89090

2,6-dimethylphenol-4-sulfonic acid

Structural Information

Molecular Formula

C₈H₁₀O₄S

SMILES

CC1=CC(=CC(=C1O)C)S(=O)(=O)O

InChI

InChI=1S/C8H10O4S/c1-5-3-7(13(10,11)12)4-6(2)8(5)9/h3-4,9H,1-2H3,(H,10,11,12)

InChIKey

DAXOZXAQOUHXEH-UHFFFAOYSA-N

Compound name

4-hydroxy-3,5-dimethylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 202.02998 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

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]+	203.03726	141.3
[M+Na]+	225.01920	152.6
[M+NH4]+	220.06380	148.1
[M+K]+	240.99314	147.0
[M-H]-	201.02270	140.8
[M+Na-2H]-	223.00465	145.3
[M]+	202.02943	143.1
[M]-	202.03053	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe