CID 5369327

15436-11-0

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

CS(=O)(=O)/C=C/C1=CC=CC=C1

InChI

InChI=1S/C9H10O2S/c1-12(10,11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

InChIKey

RJQJJDKSNFBCFC-BQYQJAHWSA-N

Compound name

[(E)-2-methylsulfonylethenyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 124
Patents: 182.04015 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]+	183.047426	136.0
[M+Na]+	205.029368	144.9
[M-H]-	181.032874	140.2
[M+NH4]+	200.073973	156.6
[M+K]+	221.003308	141.6
[M+H-H2O]+	165.037410	130.8
[M+HCOO]-	227.038351	154.9
[M+CH3COO]-	241.054001	176.3
[M+Na-2H]-	203.014816	141.5
[M]+	182.03960142	138.3
[M]-	182.04069858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe