CID 567512

137888-35-8

Structural Information

Molecular Formula

C₉H₁₈Cl₃O₄P

SMILES

CC(CCl)OP(=O)(OCCCCl)OCCCCl

InChI

InChI=1S/C9H18Cl3O4P/c1-9(8-12)16-17(13,14-6-2-4-10)15-7-3-5-11/h9H,2-8H2,1H3

InChIKey

LURCDQJWIBOOGP-UHFFFAOYSA-N

Compound name

1-chloropropan-2-yl bis(3-chloropropyl) phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 326.00082 Da
Monoisotopic Mass: 2.4
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	164.7
[M+Na]+	348.990038	172.2
[M-H]-	324.993544	162.8
[M+NH4]+	344.034643	181.2
[M+K]+	364.963978	168.0
[M+H-H2O]+	308.998080	160.3
[M+HCOO]-	370.999021	176.7
[M+CH3COO]-	385.014671	204.6
[M+Na-2H]-	346.975486	165.3
[M]+	326.00027142	175.3
[M]-	326.00136858	175.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe