CID 203615

Mesurol sulfone phenol

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

CC1=CC(=CC(=C1S(=O)(=O)C)C)O

InChI

InChI=1S/C9H12O3S/c1-6-4-8(10)5-7(2)9(6)13(3,11)12/h4-5,10H,1-3H3

InChIKey

GRBGKIGVRUXTSK-UHFFFAOYSA-N

Compound name

3,5-dimethyl-4-methylsulfonylphenol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1
Patents: 200.05072 Da
Monoisotopic Mass: 1.5
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	138.1
[M+Na]+	223.03994	148.5
[M-H]-	199.04344	141.7
[M+NH4]+	218.08454	158.0
[M+K]+	239.01388	145.4
[M+H-H2O]+	183.04798	133.5
[M+HCOO]-	245.04892	155.3
[M+CH3COO]-	259.06457	180.8
[M+Na-2H]-	221.02539	141.4
[M]+	200.05017	141.9
[M]-	200.05127	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe