CID 76633

Diethyl (chloromethyl)phosphonate

Structural Information

Molecular Formula

C₅H₁₂ClO₃P

SMILES

CCOP(=O)(CCl)OCC

InChI

InChI=1S/C5H12ClO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3

InChIKey

MZBIWKMCTWJLPT-UHFFFAOYSA-N

Compound name

1-[chloromethyl(ethoxy)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 325
Patents: 186.02126 Da
Monoisotopic Mass: 0.9
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]+	187.02854	137.1
[M+Na]+	209.01048	146.0
[M-H]-	185.01398	136.7
[M+NH4]+	204.05508	158.8
[M+K]+	224.98442	144.7
[M+H-H2O]+	169.01852	131.8
[M+HCOO]-	231.01946	161.4
[M+CH3COO]-	245.03511	180.4
[M+Na-2H]-	206.99593	141.8
[M]+	186.02071	144.8
[M]-	186.02181	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe