CID 75131

Methanol, [(4-methylphenyl)sulfonyl]-

Structural Information

Molecular Formula

C₈H₁₀O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CO

InChI

InChI=1S/C8H10O3S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5,9H,6H2,1H3

InChIKey

BXEXEGLXXGXRHP-UHFFFAOYSA-N

Compound name

(4-methylphenyl)sulfonylmethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 68
Patents: 186.03506 Da
Monoisotopic Mass: 1.6
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]+	187.042336	135.6
[M+Na]+	209.024278	144.7
[M-H]-	185.027784	138.6
[M+NH4]+	204.068883	155.4
[M+K]+	224.998218	141.8
[M+H-H2O]+	169.032320	130.7
[M+HCOO]-	231.033261	153.2
[M+CH3COO]-	245.048911	175.4
[M+Na-2H]-	207.009726	140.6
[M]+	186.03451142	138.2
[M]-	186.03560858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe