CID 138142

Phenyl t-butyl sulfone

Structural Information

Molecular Formula

C₁₀H₁₄O₂S

SMILES

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

InChI

InChI=1S/C10H14O2S/c1-10(2,3)13(11,12)9-7-5-4-6-8-9/h4-8H,1-3H3

InChIKey

LGMGPNAOZRUYCD-UHFFFAOYSA-N

Compound name

tert-butylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 279
Patents: 198.07146 Da
Monoisotopic Mass: 2.5
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]+	199.07874	141.5
[M+Na]+	221.06068	150.1
[M-H]-	197.06418	145.8
[M+NH4]+	216.10528	161.7
[M+K]+	237.03462	147.6
[M+H-H2O]+	181.06872	136.6
[M+HCOO]-	243.06966	158.3
[M+CH3COO]-	257.08531	180.6
[M+Na-2H]-	219.04613	147.4
[M]+	198.07091	144.4
[M]-	198.07201	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe