CID 3015482

Tris(1-chloroethyl) phosphate

Structural Information

Molecular Formula

C₆H₁₂Cl₃O₄P

SMILES

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

InChI

InChI=1S/C6H12Cl3O4P/c1-4(7)11-14(10,12-5(2)8)13-6(3)9/h4-6H,1-3H3

InChIKey

DMUDPMBKQJNINF-UHFFFAOYSA-N

Compound name

tris(1-chloroethyl) phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2078
Patents: 283.9539 Da
Monoisotopic Mass: 2.9
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]+	284.961176	148.0
[M+Na]+	306.943118	156.4
[M-H]-	282.946624	147.0
[M+NH4]+	301.987723	166.2
[M+K]+	322.917058	153.9
[M+H-H2O]+	266.951160	144.9
[M+HCOO]-	328.952101	159.4
[M+CH3COO]-	342.967751	197.6
[M+Na-2H]-	304.928566	148.3
[M]+	283.95335142	156.7
[M]-	283.95444858	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe