CID 11127156

Diethyl [cyano(fluoro)methyl]phosphonate

Structural Information

Molecular Formula

C₆H₁₁FNO₃P

SMILES

CCOP(=O)(C(C#N)F)OCC

InChI

InChI=1S/C6H11FNO3P/c1-3-10-12(9,11-4-2)6(7)5-8/h6H,3-4H2,1-2H3

InChIKey

BWVJFTHLIWDKCW-UHFFFAOYSA-N

Compound name

2-diethoxyphosphoryl-2-fluoroacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 195.04605 Da
Monoisotopic Mass: 0.5
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]+	196.05333	132.5
[M+Na]+	218.03527	141.3
[M-H]-	194.03877	131.3
[M+NH4]+	213.07987	150.7
[M+K]+	234.00921	142.2
[M+H-H2O]+	178.04331	118.9
[M+HCOO]-	240.04425	155.4
[M+CH3COO]-	254.05990	196.3
[M+Na-2H]-	216.02072	135.9
[M]+	195.04550	131.6
[M]-	195.04660	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe