CID 92310

Phosphoric acid, 2,2-bis(chloromethyl)-1,3-propanediyl tetrakis(2-chloroethyl) ester

Structural Information

Molecular Formula
C13H24Cl6O8P2
SMILES
C(CCl)OP(=O)(OCCCl)OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl
InChI
InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2
InChIKey
ZGHUDSLVQAGWEY-UHFFFAOYSA-N
Compound name
[2-[bis(2-chloroethoxy)phosphoryloxymethyl]-3-chloro-2-(chloromethyl)propyl] bis(2-chloroethyl) phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

453
Patents

579.9078 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.91508 211.5
[M+Na]+ 602.89702 216.7
[M-H]- 578.90052 213.5
[M+NH4]+ 597.94162 221.3
[M+K]+ 618.87096 214.9
[M+H-H2O]+ 562.90506 201.3
[M+HCOO]- 624.90600 231.8
[M+CH3COO]- 638.92165 241.0
[M+Na-2H]- 600.88247 205.7
[M]+ 579.90725 228.0
[M]- 579.90835 228.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe