CID 4592745

1-(phenylsulfonyl)pinacolone

Structural Information

Molecular Formula

C₁₂H₁₆O₃S

SMILES

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

InChI

InChI=1S/C12H16O3S/c1-12(2,3)11(13)9-16(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChIKey

KEXNSQSTQQRAOM-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-3,3-dimethylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 240.08202 Da
Monoisotopic Mass: 2.3
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]+	241.08930	152.4
[M+Na]+	263.07124	159.8
[M-H]-	239.07474	156.2
[M+NH4]+	258.11584	170.5
[M+K]+	279.04518	157.3
[M+H-H2O]+	223.07928	147.0
[M+HCOO]-	285.08022	167.9
[M+CH3COO]-	299.09587	188.5
[M+Na-2H]-	261.05669	156.5
[M]+	240.08147	156.1
[M]-	240.08257	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe