CID 120324

Diethyl trichloroethyl phosphate

Structural Information

Molecular Formula

C₆H₁₂Cl₃O₄P

SMILES

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

InChI

InChI=1S/C6H12Cl3O4P/c1-3-11-14(10,12-4-2)13-5-6(7,8)9/h3-5H2,1-2H3

InChIKey

GVRDIFFWBUTPQL-UHFFFAOYSA-N

Compound name

diethyl 2,2,2-trichloroethyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 283.9539 Da
Monoisotopic Mass: 2.3
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]+	284.96118	152.7
[M+Na]+	306.94312	162.1
[M-H]-	282.94662	151.7
[M+NH4]+	301.98772	171.1
[M+K]+	322.91706	158.6
[M+H-H2O]+	266.95116	149.2
[M+HCOO]-	328.95210	165.0
[M+CH3COO]-	342.96775	195.1
[M+Na-2H]-	304.92857	156.9
[M]+	283.95335	162.1
[M]-	283.95445	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe