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: 54
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]+	185.063076	134.8
[M+Na]+	207.045018	145.0
[M-H]-	183.048524	139.6
[M+NH4]+	202.089623	155.9
[M+K]+	223.018958	142.4
[M+H-H2O]+	167.053060	129.9
[M+HCOO]-	229.054001	153.3
[M+CH3COO]-	243.069651	180.2
[M+Na-2H]-	205.030466	139.0
[M]+	184.05525142	138.7
[M]-	184.05634858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe