CID 36958

34848-28-7

Structural Information

Molecular Formula
C13H14F6O2
SMILES
CCC(C(C1=CC=CC=C1)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H14F6O2/c1-2-9(10(20)8-6-4-3-5-7-8)11(21,12(14,15)16)13(17,18)19/h3-7,9-10,20-21H,2H2,1H3
InChIKey
BBYCIRCWUHSTIC-UHFFFAOYSA-N
Compound name
2-ethyl-4,4,4-trifluoro-1-phenyl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0898 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09708 164.5
[M+Na]+ 339.07902 170.5
[M-H]- 315.08252 157.4
[M+NH4]+ 334.12362 177.2
[M+K]+ 355.05296 166.8
[M+H-H2O]+ 299.08706 154.6
[M+HCOO]- 361.08800 172.0
[M+CH3COO]- 375.10365 200.8
[M+Na-2H]- 337.06447 166.2
[M]+ 316.08925 154.4
[M]- 316.09035 154.4
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

No patent data available for this compound.