CID 3053081

69494-08-2

Structural Information

Molecular Formula
C11H20Cl3O5P
SMILES
CCCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OCC)OCC
InChI
InChI=1S/C11H20Cl3O5P/c1-4-7-8-9(15)19-10(11(12,13)14)20(16,17-5-2)18-6-3/h10H,4-8H2,1-3H3
InChIKey
XBDRIXCVPGOULE-UHFFFAOYSA-N
Compound name
(2,2,2-trichloro-1-diethoxyphosphorylethyl) pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.01138 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.018656 173.3
[M+Na]+ 391.000598 180.6
[M-H]- 367.004104 172.0
[M+NH4]+ 386.045203 188.5
[M+K]+ 406.974538 176.9
[M+H-H2O]+ 351.008640 169.5
[M+HCOO]- 413.009581 183.0
[M+CH3COO]- 427.025231 211.0
[M+Na-2H]- 388.986046 173.6
[M]+ 368.01083142 184.4
[M]- 368.01192858 184.4
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.