CID 16792009

2-(4-methanesulfonylphenyl)oxirane

Structural Information

Molecular Formula

C₉H₁₀O₃S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2CO2

InChI

InChI=1S/C9H10O3S/c1-13(10,11)8-4-2-7(3-5-8)9-6-12-9/h2-5,9H,6H2,1H3

InChIKey

MGRQDNBYYRNGDK-UHFFFAOYSA-N

Compound name

2-(4-methylsulfonylphenyl)oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 198.03506 Da
Monoisotopic Mass: 0.6
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]+	199.042336	135.9
[M+Na]+	221.024278	146.8
[M-H]-	197.027784	144.9
[M+NH4]+	216.068883	149.9
[M+K]+	236.998218	145.1
[M+H-H2O]+	181.032320	129.7
[M+HCOO]-	243.033261	154.5
[M+CH3COO]-	257.048911	183.0
[M+Na-2H]-	219.009726	142.4
[M]+	198.03451142	142.3
[M]-	198.03560858	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe