CID 199476

4238-09-9

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

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

InChI

InChI=1S/C9H12O2S/c1-8(2)12(10,11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey

IJTSQCOXRMHSCS-UHFFFAOYSA-N

Compound name

propan-2-ylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 895
Patents: 184.0558 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]+	185.06308	136.6
[M+Na]+	207.04502	144.8
[M-H]-	183.04852	140.7
[M+NH4]+	202.08962	157.0
[M+K]+	223.01896	142.5
[M+H-H2O]+	167.05306	131.3
[M+HCOO]-	229.05400	154.1
[M+CH3COO]-	243.06965	178.7
[M+Na-2H]-	205.03047	141.0
[M]+	184.05525	139.1
[M]-	184.05635	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe