CID 50376

69352-43-8

Structural Information

Molecular Formula
C12H22Cl3O5P
SMILES
CCCCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OCC)OCC
InChI
InChI=1S/C12H22Cl3O5P/c1-4-7-8-9-10(16)20-11(12(13,14)15)21(17,18-5-2)19-6-3/h11H,4-9H2,1-3H3
InChIKey
JGUOFXYJFPYHAQ-UHFFFAOYSA-N
Compound name
(2,2,2-trichloro-1-diethoxyphosphorylethyl) hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.02704 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.03432 178.0
[M+Na]+ 405.01626 184.9
[M-H]- 381.01976 176.5
[M+NH4]+ 400.06086 192.6
[M+K]+ 420.99020 181.0
[M+H-H2O]+ 365.02430 174.0
[M+HCOO]- 427.02524 187.4
[M+CH3COO]- 441.04089 213.8
[M+Na-2H]- 403.00171 177.8
[M]+ 382.02649 189.5
[M]- 382.02759 189.5
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.