CID 643313

Methylthiomethyl phenyl sulfone

Structural Information

Molecular Formula

C₈H₁₀O₂S₂

SMILES

CSCS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C8H10O2S2/c1-11-7-12(9,10)8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey

XBGGZYQBIQAYII-UHFFFAOYSA-N

Compound name

methylsulfanylmethylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 202.01222 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]+	203.019496	139.8
[M+Na]+	225.001438	148.6
[M-H]-	201.004944	143.6
[M+NH4]+	220.046043	159.6
[M+K]+	240.975378	144.4
[M+H-H2O]+	185.009480	134.3
[M+HCOO]-	247.010421	153.0
[M+CH3COO]-	261.026071	179.9
[M+Na-2H]-	222.986886	143.3
[M]+	202.01167142	143.1
[M]-	202.01276858	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe