CID 131847337

4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate

Structural Information

Molecular Formula
C8H9F7O2
SMILES
CC(CC(C(C(F)(F)F)(F)F)(F)F)OC(=O)C
InChI
InChI=1S/C8H9F7O2/c1-4(17-5(2)16)3-6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3
InChIKey
BZUFDAKEQILHDE-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,6-heptafluorohexan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

270.04907 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05635 149.0
[M+Na]+ 293.03829 157.0
[M-H]- 269.04179 140.7
[M+NH4]+ 288.08289 165.1
[M+K]+ 309.01223 155.9
[M+H-H2O]+ 253.04633 139.5
[M+HCOO]- 315.04727 158.8
[M+CH3COO]- 329.06292 197.8
[M+Na-2H]- 291.02374 151.2
[M]+ 270.04852 140.8
[M]- 270.04962 140.8
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.