CID 70085

Diethyl (trichloromethyl)phosphonate

Structural Information

Molecular Formula

C₅H₁₀Cl₃O₃P

SMILES

CCOP(=O)(C(Cl)(Cl)Cl)OCC

InChI

InChI=1S/C5H10Cl3O3P/c1-3-10-12(9,11-4-2)5(6,7)8/h3-4H2,1-2H3

InChIKey

RVAQSYWDOSHWGP-UHFFFAOYSA-N

Compound name

1-[ethoxy(trichloromethyl)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 164
Patents: 253.94331 Da
Monoisotopic Mass: 2.2
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]+	254.950586	146.5
[M+Na]+	276.932528	156.3
[M-H]-	252.936034	145.5
[M+NH4]+	271.977133	166.0
[M+K]+	292.906468	152.5
[M+H-H2O]+	236.940570	143.3
[M+HCOO]-	298.941511	158.8
[M+CH3COO]-	312.957161	190.4
[M+Na-2H]-	274.917976	150.9
[M]+	253.94276142	154.1
[M]-	253.94385858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe