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: 25
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	140.8
[M+Na]+	237.01920	150.8
[M-H]-	213.02270	147.4
[M+NH4]+	232.06380	160.6
[M+K]+	252.99314	151.1
[M+H-H2O]+	197.02724	137.0
[M+HCOO]-	259.02818	157.8
[M+CH3COO]-	273.04383	181.2
[M+Na-2H]-	235.00465	147.9
[M]+	214.02943	146.7
[M]-	214.03053	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe