CID 112627

Dtxsid90886557

Structural Information

Molecular Formula
C14H15F7O2
SMILES
C[C@@]12CC[C@@H](C1(C)C)C(=C(C(C(C(F)(F)F)(F)F)(F)F)O)C2=O
InChI
InChI=1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6,23H,4-5H2,1-3H3/t6-,11+/m1/s1
InChIKey
KAYHPSDEMCKVKU-KBUNVGBDSA-N
Compound name
(1R,4S)-3-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

378
Patents

348.09604 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10332 171.9
[M+Na]+ 371.08526 181.8
[M-H]- 347.08876 165.4
[M+NH4]+ 366.12986 193.6
[M+K]+ 387.05920 177.1
[M+H-H2O]+ 331.09330 166.5
[M+HCOO]- 393.09424 177.7
[M+CH3COO]- 407.10989 209.1
[M+Na-2H]- 369.07071 173.4
[M]+ 348.09549 162.0
[M]- 348.09659 162.0
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.