CID 82529

10297-73-1

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

1
Annotation Hits: 4
References: 873
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]+	199.04234	141.2
[M+Na]+	221.02428	152.9
[M+NH4]+	216.06888	148.8
[M+K]+	236.99822	146.3
[M-H]-	197.02778	141.7
[M+Na-2H]-	219.00973	146.6
[M]+	198.03451	143.4
[M]-	198.03561	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe