CID 131851936

Ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate

Structural Information

Molecular Formula
C8H9F7O3
SMILES
CCOC(=O)CC(C(C(C(F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C8H9F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h4,16H,2-3H2,1H3
InChIKey
HNPZFSDCMYGVLK-UHFFFAOYSA-N
Compound name
ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

286.044 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05128 152.2
[M+Na]+ 309.03322 159.7
[M-H]- 285.03672 142.4
[M+NH4]+ 304.07782 166.9
[M+K]+ 325.00716 158.2
[M+H-H2O]+ 269.04126 142.8
[M+HCOO]- 331.04220 160.7
[M+CH3COO]- 345.05785 197.1
[M+Na-2H]- 307.01867 154.0
[M]+ 286.04345 143.5
[M]- 286.04455 143.5
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