CID 93943

58090-28-1

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)OCC2CO2

InChI

InChI=1S/C10H12O4S/c1-15(11,12)10-4-2-8(3-5-10)13-6-9-7-14-9/h2-5,9H,6-7H2,1H3

InChIKey

NXPYKVZYIMYBPY-UHFFFAOYSA-N

Compound name

2-[(4-methylsulfonylphenoxy)methyl]oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 228.04562 Da
Monoisotopic Mass: 0.8
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]+	229.052896	144.2
[M+Na]+	251.034838	154.4
[M-H]-	227.038344	152.9
[M+NH4]+	246.079443	156.9
[M+K]+	267.008778	152.9
[M+H-H2O]+	211.042880	137.6
[M+HCOO]-	273.043821	162.6
[M+CH3COO]-	287.059471	187.9
[M+Na-2H]-	249.020286	150.2
[M]+	228.04507142	152.3
[M]-	228.04616858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe