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]+ 369.01866 173.3
[M+Na]+ 391.00060 180.6
[M-H]- 367.00410 172.0
[M+NH4]+ 386.04520 188.5
[M+K]+ 406.97454 176.9
[M+H-H2O]+ 351.00864 169.5
[M+HCOO]- 413.00958 183.0
[M+CH3COO]- 427.02523 211.0
[M+Na-2H]- 388.98605 173.6
[M]+ 368.01083 184.4
[M]- 368.01193 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.