CID 66844900

Benfon

Structural Information

Molecular Formula

C₉H₁₀O₄S

SMILES

CS(=O)(=O)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C9H10O4S/c1-14(10,11)5-7-2-3-8-9(4-7)13-6-12-8/h2-4H,5-6H2,1H3

InChIKey

HUYBZSXYMPQLEM-UHFFFAOYSA-N

Compound name

5-(methylsulfonylmethyl)-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 214.02998 Da
Monoisotopic Mass: 1.1
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]+	215.03726	142.4
[M+Na]+	237.01920	153.8
[M+NH4]+	232.06380	150.6
[M+K]+	252.99314	149.5
[M-H]-	213.02270	145.6
[M+Na-2H]-	235.00465	145.7
[M]+	214.02943	145.4
[M]-	214.03053	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe