CID 9874

Diethyl hexafluoroglutarate

Structural Information

Molecular Formula
C9H10F6O4
SMILES
CCOC(=O)C(C(C(C(=O)OCC)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3
InChIKey
MSDPXVBLFJODJO-UHFFFAOYSA-N
Compound name
diethyl 2,2,3,3,4,4-hexafluoropentanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

101
Patents

296.04834 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05562 154.7
[M+Na]+ 319.03756 162.3
[M-H]- 295.04106 147.4
[M+NH4]+ 314.08216 169.7
[M+K]+ 335.01150 161.9
[M+H-H2O]+ 279.04560 145.7
[M+HCOO]- 341.04654 165.9
[M+CH3COO]- 355.06219 200.7
[M+Na-2H]- 317.02301 157.4
[M]+ 296.04779 150.5
[M]- 296.04889 150.5
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