CID 252586

16601-40-4

Structural Information

Molecular Formula

C₁₄H₁₄O₂S₂

SMILES

C1=CC=C(C=C1)CSS(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C14H14O2S2/c15-18(16,12-14-9-5-2-6-10-14)17-11-13-7-3-1-4-8-13/h1-10H,11-12H2

InChIKey

LAVBKIWRWNKSGD-UHFFFAOYSA-N

Compound name

benzylsulfonylsulfanylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 278.04352 Da
Monoisotopic Mass: 3.0
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]+	279.05080	160.7
[M+Na]+	301.03274	168.7
[M-H]-	277.03624	167.0
[M+NH4]+	296.07734	177.1
[M+K]+	317.00668	162.5
[M+H-H2O]+	261.04078	153.8
[M+HCOO]-	323.04172	173.8
[M+CH3COO]-	337.05737	193.3
[M+Na-2H]-	299.01819	164.2
[M]+	278.04297	163.6
[M]-	278.04407	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe