CID 79327

4-toluenesulfonylacetone

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

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

InChI

InChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-6H,7H2,1-2H3

InChIKey

NDQXJNHOGLQSMB-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 158
Patents: 212.05072 Da
Monoisotopic Mass: 1.3
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]+	213.05800	145.5
[M+Na]+	235.03994	157.0
[M+NH4]+	230.08454	153.0
[M+K]+	251.01388	150.1
[M-H]-	211.04344	146.0
[M+Na-2H]-	233.02539	150.7
[M]+	212.05017	147.7
[M]-	212.05127	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe