CID 82529

4'-(methylsulfonyl)acetophenone

Structural Information

Molecular Formula

C₉H₁₀O₃S

SMILES

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

InChI

InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3

InChIKey

KAVZYDHKJNABPC-UHFFFAOYSA-N

Compound name

1-(4-methylsulfonylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 992
Patents: 198.03506 Da
Monoisotopic Mass: 0.9
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]+	199.042336	138.0
[M+Na]+	221.024278	147.1
[M-H]-	197.027784	142.4
[M+NH4]+	216.068883	157.9
[M+K]+	236.998218	144.8
[M+H-H2O]+	181.032320	132.8
[M+HCOO]-	243.033261	155.9
[M+CH3COO]-	257.048911	181.0
[M+Na-2H]-	219.009726	141.9
[M]+	198.03451142	141.6
[M]-	198.03560858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe