CID 96459

63950-92-5

Structural Information

Molecular Formula
C18H36Cl3O4P
SMILES
CCCCC(CC)COP(=O)(C(C(Cl)(Cl)Cl)O)OCC(CC)CCCC
InChI
InChI=1S/C18H36Cl3O4P/c1-5-9-11-15(7-3)13-24-26(23,17(22)18(19,20)21)25-14-16(8-4)12-10-6-2/h15-17,22H,5-14H2,1-4H3
InChIKey
NWWFRGOWPLIWNG-UHFFFAOYSA-N
Compound name
1-[bis(2-ethylhexoxy)phosphoryl]-2,2,2-trichloroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1417 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.14898 203.9
[M+Na]+ 475.13092 207.7
[M-H]- 451.13442 200.2
[M+NH4]+ 470.17552 209.4
[M+K]+ 491.10486 202.0
[M+H-H2O]+ 435.13896 199.3
[M+HCOO]- 497.13990 213.6
[M+CH3COO]- 511.15555 228.5
[M+Na-2H]- 473.11637 199.0
[M]+ 452.14115 214.7
[M]- 452.14225 214.7
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

No patent data available for this compound.