CID 3057423

74038-44-1

Structural Information

Molecular Formula
C14H26Cl3O5P
SMILES
CCCCOP(=O)(C(CCC)OC(=O)C(Cl)(Cl)Cl)OCCCC
InChI
InChI=1S/C14H26Cl3O5P/c1-4-7-10-20-23(19,21-11-8-5-2)12(9-6-3)22-13(18)14(15,16)17/h12H,4-11H2,1-3H3
InChIKey
VHAQXKPAYGLKOY-UHFFFAOYSA-N
Compound name
1-dibutoxyphosphorylbutyl 2,2,2-trichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.05835 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.06563 187.3
[M+Na]+ 433.04757 193.5
[M-H]- 409.05107 185.5
[M+NH4]+ 428.09217 200.9
[M+K]+ 449.02151 189.1
[M+H-H2O]+ 393.05561 182.9
[M+HCOO]- 455.05655 196.1
[M+CH3COO]- 469.07220 219.4
[M+Na-2H]- 431.03302 186.2
[M]+ 410.05780 199.5
[M]- 410.05890 199.5
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.