CID 2734699

Diethyl (isocyanomethyl)phosphonate

Structural Information

Molecular Formula

C₆H₁₂NO₃P

SMILES

CCOP(=O)(C[N+]#[C-])OCC

InChI

InChI=1S/C6H12NO3P/c1-4-9-11(8,6-7-3)10-5-2/h4-6H2,1-2H3

InChIKey

ICURVXBGGDVHDT-UHFFFAOYSA-N

Compound name

1-[ethoxy(isocyanomethyl)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 236
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	136.6
[M+Na]+	200.04470	145.7
[M-H]-	176.04820	135.7
[M+NH4]+	195.08930	154.9
[M+K]+	216.01864	141.3
[M+H-H2O]+	160.05274	128.8
[M+HCOO]-	222.05368	160.5
[M+CH3COO]-	236.06933	184.2
[M+Na-2H]-	198.03015	143.2
[M]+	177.05493	134.1
[M]-	177.05603	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe