CID 71443674

1,3-diethyl 2-(trifluoromethyl)propanedioate

Structural Information

Molecular Formula
C8H11F3O4
SMILES
CCOC(=O)C(C(=O)OCC)C(F)(F)F
InChI
InChI=1S/C8H11F3O4/c1-3-14-6(12)5(8(9,10)11)7(13)15-4-2/h5H,3-4H2,1-2H3
InChIKey
DSFVGHRRSTWOSN-UHFFFAOYSA-N
Compound name
diethyl 2-(trifluoromethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

228.06094 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06822 144.0
[M+Na]+ 251.05016 151.0
[M-H]- 227.05366 140.4
[M+NH4]+ 246.09476 162.0
[M+K]+ 267.02410 151.6
[M+H-H2O]+ 211.05820 136.9
[M+HCOO]- 273.05914 160.9
[M+CH3COO]- 287.07479 188.4
[M+Na-2H]- 249.03561 145.6
[M]+ 228.06039 144.1
[M]- 228.06149 144.1
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