CID 97180

17494-61-0

Structural Information

Molecular Formula

C₁₅H₁₆O₂S

SMILES

C1=CC=C(C=C1)CCCS(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H16O2S/c16-18(17,15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2

InChIKey

CQWZXJPKOFUKCS-UHFFFAOYSA-N

Compound name

3-(benzenesulfonyl)propylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 260.0871 Da
Monoisotopic Mass: 3.5
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]+	261.094376	158.2
[M+Na]+	283.076318	165.7
[M-H]-	259.079824	164.8
[M+NH4]+	278.120923	175.2
[M+K]+	299.050258	160.8
[M+H-H2O]+	243.084360	151.1
[M+HCOO]-	305.085301	176.5
[M+CH3COO]-	319.100951	191.7
[M+Na-2H]-	281.061766	163.3
[M]+	260.08655142	160.8
[M]-	260.08764858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe