CID 264831

101268-22-8

Structural Information

Molecular Formula

C₁₃H₁₈O₃S

SMILES

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

InChI

InChI=1S/C13H18O3S/c1-10-5-7-11(8-6-10)17(15,16)9-12(14)13(2,3)4/h5-8H,9H2,1-4H3

InChIKey

HQISUXUFXCVRIR-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-(4-methylphenyl)sulfonylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 254.09767 Da
Monoisotopic Mass: 2.7
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]+	255.10495	159.5
[M+Na]+	277.08689	170.0
[M+NH4]+	272.13149	166.2
[M+K]+	293.06083	163.7
[M-H]-	253.09039	159.2
[M+Na-2H]-	275.07234	163.9
[M]+	254.09712	161.4
[M]-	254.09822	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe