CID 22988427

214614-61-6

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)CCO

InChI

InChI=1S/C9H12O3S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5,10H,6-7H2,1H3

InChIKey

ZHHRUHAQUDFOGD-UHFFFAOYSA-N

Compound name

2-(4-methylsulfonylphenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 200.05072 Da
Monoisotopic Mass: 0.0
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]+	201.05800	140.1
[M+Na]+	223.03994	148.8
[M-H]-	199.04344	143.0
[M+NH4]+	218.08454	159.4
[M+K]+	239.01388	145.6
[M+H-H2O]+	183.04798	135.0
[M+HCOO]-	245.04892	157.4
[M+CH3COO]-	259.06457	178.4
[M+Na-2H]-	221.02539	144.6
[M]+	200.05017	143.1
[M]-	200.05127	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe