CID 11833843

Diethyl fluoro(phenylsulfonyl)methylphosphonate

Structural Information

Molecular Formula

C₁₁H₁₆FO₅PS

SMILES

CCOP(=O)(C(F)S(=O)(=O)C1=CC=CC=C1)OCC

InChI

InChI=1S/C11H16FO5PS/c1-3-16-18(13,17-4-2)11(12)19(14,15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3

InChIKey

HUOWVYVTKZRXGM-UHFFFAOYSA-N

Compound name

[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 24
Patents: 310.044 Da
Monoisotopic Mass: 1.7
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]+	311.05128	164.7
[M+Na]+	333.03322	171.2
[M-H]-	309.03672	165.7
[M+NH4]+	328.07782	180.1
[M+K]+	349.00716	169.6
[M+H-H2O]+	293.04126	155.1
[M+HCOO]-	355.04220	185.4
[M+CH3COO]-	369.05785	199.9
[M+Na-2H]-	331.01867	166.1
[M]+	310.04345	170.8
[M]-	310.04455	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe