CID 79327

5366-49-4

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: 235
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	142.6
[M+Na]+	235.03994	151.3
[M-H]-	211.04344	146.8
[M+NH4]+	230.08454	161.9
[M+K]+	251.01388	148.7
[M+H-H2O]+	195.04798	137.2
[M+HCOO]-	257.04892	160.2
[M+CH3COO]-	271.06457	184.0
[M+Na-2H]-	233.02539	146.0
[M]+	212.05017	146.5
[M]-	212.05127	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe