CID 120327

Diethyl 5,5,5-trichloropentyl phosphate

Structural Information

Molecular Formula

C₉H₁₈Cl₃O₄P

SMILES

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

InChI

InChI=1S/C9H18Cl3O4P/c1-3-14-17(13,15-4-2)16-8-6-5-7-9(10,11)12/h3-8H2,1-2H3

InChIKey

MKFXNOLLLTYMRD-UHFFFAOYSA-N

Compound name

diethyl 5,5,5-trichloropentyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 326.00082 Da
Monoisotopic Mass: 3.2
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]+	327.008096	166.8
[M+Na]+	348.990038	175.0
[M-H]-	324.993544	165.3
[M+NH4]+	344.034643	183.6
[M+K]+	364.963978	170.8
[M+H-H2O]+	308.998080	162.7
[M+HCOO]-	370.999021	178.2
[M+CH3COO]-	385.014671	203.7
[M+Na-2H]-	346.975486	169.5
[M]+	326.00027142	177.3
[M]-	326.00136858	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe