CID 26449

Fenoxon sulfone

Structural Information

Molecular Formula

C₁₀H₁₅O₆PS

SMILES

CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)(=O)C

InChI

InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3

InChIKey

VUTHWSUXEOILTN-UHFFFAOYSA-N

Compound name

dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 294.03268 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]+	295.03996	158.7
[M+Na]+	317.02190	167.3
[M-H]-	293.02540	161.9
[M+NH4]+	312.06650	175.3
[M+K]+	332.99584	166.6
[M+H-H2O]+	277.02994	150.5
[M+HCOO]-	339.03088	181.9
[M+CH3COO]-	353.04653	198.1
[M+Na-2H]-	315.00735	161.5
[M]+	294.03213	168.3
[M]-	294.03323	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe