CID 52618

73825-58-8

Structural Information

Molecular Formula
C11H20Cl3O5P
SMILES
CCOP(=O)(C(C(Cl)(Cl)Cl)OC(=O)CC(C)C)OCC
InChI
InChI=1S/C11H20Cl3O5P/c1-5-17-20(16,18-6-2)10(11(12,13)14)19-9(15)7-8(3)4/h8,10H,5-7H2,1-4H3
InChIKey
KSMCJXOIPNBPIJ-UHFFFAOYSA-N
Compound name
(2,2,2-trichloro-1-diethoxyphosphorylethyl) 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.01138 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.01866 171.3
[M+Na]+ 391.00060 178.5
[M-H]- 367.00410 170.3
[M+NH4]+ 386.04520 186.6
[M+K]+ 406.97454 175.4
[M+H-H2O]+ 351.00864 167.9
[M+HCOO]- 413.00958 180.3
[M+CH3COO]- 427.02523 211.8
[M+Na-2H]- 388.98605 170.8
[M]+ 368.01083 182.1
[M]- 368.01193 182.1
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.