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

3
Patents

543.9755 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.98278 208.6
[M+Na]+ 566.96472 210.7
[M-H]- 542.96822 209.6
[M+NH4]+ 562.00932 215.2
[M+K]+ 582.93866 207.0
[M+H-H2O]+ 526.97276 194.3
[M+HCOO]- 588.97370 227.1
[M+CH3COO]- 602.98935 232.8
[M+Na-2H]- 564.95017 197.1
[M]+ 543.97495 219.1
[M]- 543.97605 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