CID 199557

4414-11-3

Structural Information

Molecular Formula
C7H12Cl3O5P
SMILES
CCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC
InChI
InChI=1S/C7H12Cl3O5P/c1-4-5(11)15-6(7(8,9)10)16(12,13-2)14-3/h6H,4H2,1-3H3
InChIKey
HKAFBRGXWBLSBS-UHFFFAOYSA-N
Compound name
(2,2,2-trichloro-1-dimethoxyphosphorylethyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.9488 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.95608 154.4
[M+Na]+ 334.93802 163.3
[M-H]- 310.94152 153.7
[M+NH4]+ 329.98262 171.7
[M+K]+ 350.91196 160.5
[M+H-H2O]+ 294.94606 151.3
[M+HCOO]- 356.94700 165.4
[M+CH3COO]- 370.96265 199.8
[M+Na-2H]- 332.92347 156.7
[M]+ 311.94825 164.0
[M]- 311.94935 164.0
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.