CID 56842945

1,3,2-dioxaphosphorinane, 2,2'-[[2,2-bis(chloromethyl)-1,3-propanediyl]bis(oxy)]bis[5,5-dimethyl-, 2,2'-dioxide

Structural Information

Molecular Formula
C15H28Cl2O8P2
SMILES
CC1(COP(=O)(OC1)OCC(COP2(=O)OCC(CO2)(C)C)(CCl)CCl)C
InChI
InChI=1S/C15H28Cl2O8P2/c1-13(2)7-20-26(18,21-8-13)24-11-15(5-16,6-17)12-25-27(19)22-9-14(3,4)10-23-27/h5-12H2,1-4H3
InChIKey
ILIAGSDZPCJDQR-UHFFFAOYSA-N
Compound name
2-[2,2-bis(chloromethyl)-3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]propoxy]-5,5-dimethyl-1,3,2lambda5-dioxaphosphinane 2-oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

468.06366 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.070936 186.8
[M+Na]+ 491.052878 193.1
[M-H]- 467.056384 193.1
[M+NH4]+ 486.097483 200.0
[M+K]+ 507.026818 196.9
[M+H-H2O]+ 451.060920 180.8
[M+HCOO]- 513.061861 200.0
[M+CH3COO]- 527.077511 226.9
[M+Na-2H]- 489.038326 193.8
[M]+ 468.06311142 197.9
[M]- 468.06420858 197.9
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