CID 14693763

Schembl34430

Structural Information

Molecular Formula

C₉H₁₅Cl₆O₄P

SMILES

CCC(OP(=O)(OC(CC)(Cl)Cl)OC(CC)(Cl)Cl)(Cl)Cl

InChI

InChI=1S/C9H15Cl6O4P/c1-4-7(10,11)17-20(16,18-8(12,13)5-2)19-9(14,15)6-3/h4-6H2,1-3H3

InChIKey

CYVHHNPJNLNIEP-UHFFFAOYSA-N

Compound name

tris(1,1-dichloropropyl) phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2564
Patents: 427.8839 Da
Monoisotopic Mass: 6.0
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]+	428.891176	187.9
[M+Na]+	450.873118	193.9
[M-H]-	426.876624	183.1
[M+NH4]+	445.917723	198.5
[M+K]+	466.847058	190.5
[M+H-H2O]+	410.881160	185.0
[M+HCOO]-	472.882101	180.1
[M+CH3COO]-	486.897751	221.2
[M+Na-2H]-	448.858566	187.8
[M]+	427.88335142	190.4
[M]-	427.88444858	190.4

Literature stripe

literature stripe

Patent stripe

patents stripe