CID 383568

Diethyl 2-[1-[(ethoxycarbonyl)amino]-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]malonate

Structural Information

Molecular Formula
C13H17F6NO6
SMILES
CCOC(=O)C(C(=O)OCC)C(C(F)(F)F)(C(F)(F)F)NC(=O)OCC
InChI
InChI=1S/C13H17F6NO6/c1-4-24-8(21)7(9(22)25-5-2)11(12(14,15)16,13(17,18)19)20-10(23)26-6-3/h7H,4-6H2,1-3H3,(H,20,23)
InChIKey
LXVWXEZZBPHFJH-UHFFFAOYSA-N
Compound name
diethyl 2-[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.096 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.10328 174.9
[M+Na]+ 420.08522 185.0
[M-H]- 396.08872 182.6
[M+NH4]+ 415.12982 186.5
[M+K]+ 436.05916 182.6
[M+H-H2O]+ 380.09326 168.9
[M+HCOO]- 442.09420 186.1
[M+CH3COO]- 456.10985 219.4
[M+Na-2H]- 418.07067 178.5
[M]+ 397.09545 173.2
[M]- 397.09655 173.2
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.