PubChemLite - Ec 809-920-4 (C17H32Cl6O8P2)

Structural Information

Molecular Formula

SMILES

CC(CCl)OP(=O)(OCC(COP(=O)(OC(C)CCl)OC(C)CCl)(CCl)CCl)OC(C)CCl

InChI

InChI=1S/C17H32Cl6O8P2/c1-13(5-18)28-32(24,29-14(2)6-19)26-11-17(9-22,10-23)12-27-33(25,30-15(3)7-20)31-16(4)8-21/h13-16H,5-12H2,1-4H3

InChIKey

NQJUKCVIIGJHRZ-UHFFFAOYSA-N

Compound name

[2-[bis(1-chloropropan-2-yloxy)phosphoryloxymethyl]-3-chloro-2-(chloromethyl)propyl] bis(1-chloropropan-2-yl) phosphate

Related CIDs

2D Structure

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]+	636.97762	221.2
[M+Na]+	658.95956	227.4
[M-H]-	634.96306	226.9
[M+NH4]+	654.00416	235.9
[M+K]+	674.93350	228.5
[M+H-H2O]+	618.96760	213.5
[M+HCOO]-	680.96854	232.8
[M+CH3COO]-	694.98419	252.0
[M+Na-2H]-	656.94501	216.1
[M]+	635.96979	238.6
[M]-	635.97089	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.97762

221.2

[M+Na]+

658.95956

227.4

[M-H]-

634.96306

226.9

[M+NH4]+

654.00416

235.9

[M+K]+

674.93350

228.5

[M+H-H2O]+

618.96760

213.5

[M+HCOO]-

680.96854

232.8

[M+CH3COO]-

694.98419

252.0

[M+Na-2H]-

656.94501

216.1

[M]+

635.96979

238.6

[M]-

635.97089

238.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ec 809-920-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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