CID 12619667

20945-71-5

Structural Information

Molecular Formula

C₈H₁₀O₃S

SMILES

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

InChI

InChI=1S/C8H10O3S/c1-6-5-7(12(2,10)11)3-4-8(6)9/h3-5,9H,1-2H3

InChIKey

JVHYYNCSPAFJMI-UHFFFAOYSA-N

Compound name

2-methyl-4-methylsulfonylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 186.03506 Da
Monoisotopic Mass: 0.6
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]+	187.04234	134.6
[M+Na]+	209.02428	144.6
[M-H]-	185.02778	138.1
[M+NH4]+	204.06888	154.8
[M+K]+	224.99822	141.7
[M+H-H2O]+	169.03232	130.0
[M+HCOO]-	231.03326	152.2
[M+CH3COO]-	245.04891	176.6
[M+Na-2H]-	207.00973	139.0
[M]+	186.03451	137.7
[M]-	186.03561	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe