CID 15490452

Ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate

Structural Information

Molecular Formula
C9H7F9O3
SMILES
CCOC(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H7F9O3/c1-2-21-5(20)3-4(19)6(10,11)7(12,13)8(14,15)9(16,17)18/h2-3H2,1H3
InChIKey
KBIQOBROPFYGIY-UHFFFAOYSA-N
Compound name
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-3-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

334.02515 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.03243 159.7
[M+Na]+ 357.01437 168.0
[M-H]- 333.01787 149.2
[M+NH4]+ 352.05897 172.8
[M+K]+ 372.98831 166.3
[M+H-H2O]+ 317.02241 148.8
[M+HCOO]- 379.02335 166.0
[M+CH3COO]- 393.03900 208.0
[M+Na-2H]- 354.99982 161.7
[M]+ 334.02460 149.0
[M]- 334.02570 149.0
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