CID 146044

Sulfone, butyl p-tolyl

Structural Information

Molecular Formula

C₁₁H₁₆O₂S

SMILES

CCCCS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C11H16O2S/c1-3-4-9-14(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

InChIKey

GQNSNCZNXFDRRL-UHFFFAOYSA-N

Compound name

1-butylsulfonyl-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 212.0871 Da
Monoisotopic Mass: 2.8
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]+	213.094376	145.0
[M+Na]+	235.076318	153.5
[M-H]-	211.079824	149.0
[M+NH4]+	230.120923	164.7
[M+K]+	251.050258	150.3
[M+H-H2O]+	195.084360	139.5
[M+HCOO]-	257.085301	162.9
[M+CH3COO]-	271.100951	185.1
[M+Na-2H]-	233.061766	148.8
[M]+	212.08655142	149.2
[M]-	212.08764858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe