CID 164044

Octyldichloropropyl phosphate

Structural Information

Molecular Formula

C₁₁H₂₃Cl₂O₄P

SMILES

CCCCCCCCOP(=O)(O)OCCC(Cl)Cl

InChI

InChI=1S/C11H23Cl2O4P/c1-2-3-4-5-6-7-9-16-18(14,15)17-10-8-11(12)13/h11H,2-10H2,1H3,(H,14,15)

InChIKey

LEYKLJDREJGQML-UHFFFAOYSA-N

Compound name

3,3-dichloropropyl octyl hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 320.0711 Da
Monoisotopic Mass: 4.1
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]+	321.07838	171.3
[M+Na]+	343.06032	177.5
[M-H]-	319.06382	168.3
[M+NH4]+	338.10492	187.4
[M+K]+	359.03426	173.1
[M+H-H2O]+	303.06836	166.0
[M+HCOO]-	365.06930	186.6
[M+CH3COO]-	379.08495	202.9
[M+Na-2H]-	341.04577	171.0
[M]+	320.07055	181.1
[M]-	320.07165	181.1

Literature stripe

literature stripe

Patent stripe

patents stripe