CID 87172831

Dtxsid70895940

Structural Information

Molecular Formula
C12H13F11O3
SMILES
CC(C)C(C(C(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C12H13F11O3/c1-5(2)6(24)9(15,16)7(25)26-4-3-8(13,14)10(17,18)11(19,20)12(21,22)23/h5-6,24H,3-4H2,1-2H3
InChIKey
BFMMVADDYVCWBU-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

414.0689 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.07618 178.3
[M+Na]+ 437.05812 171.1
[M-H]- 413.06162 168.8
[M+NH4]+ 432.10272 172.8
[M+K]+ 453.03206 182.9
[M+H-H2O]+ 397.06616 166.2
[M+HCOO]- 459.06710 177.0
[M+CH3COO]- 473.08275 221.9
[M+Na-2H]- 435.04357 177.6
[M]+ 414.06835 162.4
[M]- 414.06945 162.4
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