CID 3262840

Ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]propanoate

Structural Information

Molecular Formula
C9H13F6O5P
SMILES
CCOC(=O)C(C)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChI
InChI=1S/C9H13F6O5P/c1-3-18-7(16)6(2)21(17,19-4-8(10,11)12)20-5-9(13,14)15/h6H,3-5H2,1-2H3
InChIKey
AOPGVWVZYLPHRT-UHFFFAOYSA-N
Compound name
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

346.04047 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.04775 170.8
[M+Na]+ 369.02969 178.0
[M-H]- 345.03319 162.3
[M+NH4]+ 364.07429 169.4
[M+K]+ 385.00363 177.9
[M+H-H2O]+ 329.03773 159.2
[M+HCOO]- 391.03867 179.2
[M+CH3COO]- 405.05432 208.8
[M+Na-2H]- 367.01514 170.9
[M]+ 346.03992 169.6
[M]- 346.04102 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe