CID 485594

1197-26-8

Structural Information

Molecular Formula

C₇H₈O₂S₂

SMILES

CS(=O)(=O)SC1=CC=CC=C1

InChI

InChI=1S/C7H8O2S2/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

CCUZKOLVVYXTFE-UHFFFAOYSA-N

Compound name

methylsulfonylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 187.99657 Da
Monoisotopic Mass: 1.6
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]+	189.00385	135.5
[M+Na]+	210.98579	144.7
[M-H]-	186.98929	139.5
[M+NH4]+	206.03039	155.8
[M+K]+	226.95973	140.8
[M+H-H2O]+	170.99383	130.2
[M+HCOO]-	232.99477	149.0
[M+CH3COO]-	247.01042	176.9
[M+Na-2H]-	208.97124	139.4
[M]+	187.99602	138.5
[M]-	187.99712	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe