CID 19457

2-(methylsulfonyl)-1-phenylethanone

Structural Information

Molecular Formula

C₉H₁₀O₃S

SMILES

CS(=O)(=O)CC(=O)C1=CC=CC=C1

InChI

InChI=1S/C9H10O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey

CAUSPZIZBLGLKW-UHFFFAOYSA-N

Compound name

2-methylsulfonyl-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 168
Patents: 198.03506 Da
Monoisotopic Mass: 1.0
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	152.6
[M+NH4]+	216.06888	148.8
[M+K]+	236.99822	145.7
[M-H]-	197.02778	141.7
[M+Na-2H]-	219.00973	146.9
[M]+	198.03451	143.3
[M]-	198.03561	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe