CID 4216496

34008-99-6

Structural Information

Molecular Formula

C₁₅H₂₄O₂S

SMILES

CCCCCCCCS(=O)(=O)CC1=CC=CC=C1

InChI

InChI=1S/C15H24O2S/c1-2-3-4-5-6-10-13-18(16,17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3

InChIKey

RXNDCEOBMNWUKT-UHFFFAOYSA-N

Compound name

octylsulfonylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 268.1497 Da
Monoisotopic Mass: 4.5
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]+	269.15698	163.9
[M+Na]+	291.13892	169.7
[M-H]-	267.14242	166.7
[M+NH4]+	286.18352	180.9
[M+K]+	307.11286	165.5
[M+H-H2O]+	251.14696	157.2
[M+HCOO]-	313.14790	180.5
[M+CH3COO]-	327.16355	196.0
[M+Na-2H]-	289.12437	166.3
[M]+	268.14915	169.1
[M]-	268.15025	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe