CID 282103

Diethyl (1-cyanoethyl)phosphonate

Structural Information

Molecular Formula

C₇H₁₄NO₃P

SMILES

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

InChI

InChI=1S/C7H14NO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h7H,4-5H2,1-3H3

InChIKey

UMLWEPGSWQNXQX-UHFFFAOYSA-N

Compound name

2-diethoxyphosphorylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 450
Patents: 191.07114 Da
Monoisotopic Mass: 0.4
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]+	192.078416	136.0
[M+Na]+	214.060358	144.6
[M-H]-	190.063864	136.0
[M+NH4]+	209.104963	154.5
[M+K]+	230.034298	145.4
[M+H-H2O]+	174.068400	123.2
[M+HCOO]-	236.069341	159.5
[M+CH3COO]-	250.084991	196.6
[M+Na-2H]-	212.045806	139.4
[M]+	191.07059142	136.6
[M]-	191.07168858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe