CID 2758616

2,4-dimethyl-1-(methylsulfonyl)benzene

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

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

InChI

InChI=1S/C9H12O2S/c1-7-4-5-9(8(2)6-7)12(3,10)11/h4-6H,1-3H3

InChIKey

QTPNJZSUGOJDDN-UHFFFAOYSA-N

Compound name

2,4-dimethyl-1-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 184.0558 Da
Monoisotopic Mass: 1.9
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	138.8
[M+Na]+	207.04502	151.7
[M+NH4]+	202.08962	147.4
[M+K]+	223.01896	144.0
[M-H]-	183.04852	140.4
[M+Na-2H]-	205.03047	144.9
[M]+	184.05525	141.7
[M]-	184.05635	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe