CID 89300914

Ethyl 3,3,4,4,5,5,5-heptafluoropentanoate

Structural Information

Molecular Formula
C7H7F7O2
SMILES
CCOC(=O)CC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H7F7O2/c1-2-16-4(15)3-5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3
InChIKey
XZJVATYZWYQTRZ-UHFFFAOYSA-N
Compound name
ethyl 3,3,4,4,5,5,5-heptafluoropentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

256.03342 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.040696 145.4
[M+Na]+ 279.022638 154.0
[M-H]- 255.026144 137.2
[M+NH4]+ 274.067243 162.1
[M+K]+ 294.996578 152.6
[M+H-H2O]+ 239.030680 135.9
[M+HCOO]- 301.031621 156.4
[M+CH3COO]- 315.047271 194.0
[M+Na-2H]- 277.008086 149.1
[M]+ 256.03287142 137.5
[M]- 256.03396858 137.5
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

patents stripe