CID 113238

Phosphoric acid, p,p'-(2,2-bis(hydroxymethyl)-1,3-propanediyl) p,p,p',p'-tetrakis(2-chloroethyl) ester

Structural Information

Molecular Formula
C13H26Cl4O10P2
SMILES
C(CCl)OP(=O)(OCCCl)OCC(CO)(CO)COP(=O)(OCCCl)OCCCl
InChI
InChI=1S/C13H26Cl4O10P2/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/h18-19H,1-12H2
InChIKey
HDYKSDOJZARVPT-UHFFFAOYSA-N
Compound name
[2-[bis(2-chloroethoxy)phosphoryloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] bis(2-chloroethyl) phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

543.9755 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.982776 208.6
[M+Na]+ 566.964718 210.7
[M-H]- 542.968224 209.6
[M+NH4]+ 562.009323 215.2
[M+K]+ 582.938658 207.0
[M+H-H2O]+ 526.972760 194.3
[M+HCOO]- 588.973701 227.1
[M+CH3COO]- 602.989351 232.8
[M+Na-2H]- 564.950166 197.1
[M]+ 543.97495142 219.1
[M]- 543.97604858 219.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe