CID 75676

Diethyl cyanomethylphosphonate

Structural Information

Molecular Formula

C₆H₁₂NO₃P

SMILES

CCOP(=O)(CC#N)OCC

InChI

InChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3

InChIKey

KWMBADTWRIGGGG-UHFFFAOYSA-N

Compound name

2-diethoxyphosphorylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6389
Patents: 177.05548 Da
Monoisotopic Mass: 0.0
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]+	178.06276	130.9
[M+Na]+	200.04470	140.0
[M-H]-	176.04820	131.0
[M+NH4]+	195.08930	149.9
[M+K]+	216.01864	140.7
[M+H-H2O]+	160.05274	118.2
[M+HCOO]-	222.05368	155.6
[M+CH3COO]-	236.06933	193.2
[M+Na-2H]-	198.03015	135.9
[M]+	177.05493	131.8
[M]-	177.05603	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe