CID 82369

Diethyl (2-cyanoethyl)phosphonate

Structural Information

Molecular Formula

C₇H₁₄NO₃P

SMILES

CCOP(=O)(CCC#N)OCC

InChI

InChI=1S/C7H14NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-5,7H2,1-2H3

InChIKey

LDOZIDLMPNCNDI-UHFFFAOYSA-N

Compound name

3-diethoxyphosphorylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 131
Patents: 191.07114 Da
Monoisotopic Mass: -0.1
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]+	192.078416	135.0
[M+Na]+	214.060358	143.8
[M-H]-	190.063864	134.9
[M+NH4]+	209.104963	153.6
[M+K]+	230.034298	144.3
[M+H-H2O]+	174.068400	122.2
[M+HCOO]-	236.069341	159.4
[M+CH3COO]-	250.084991	195.9
[M+Na-2H]-	212.045806	139.6
[M]+	191.07059142	136.3
[M]-	191.07168858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe