CID 36963

34848-33-4

Structural Information

Molecular Formula
C13H13F7O2
SMILES
CCC(C(C1=CC=C(C=C1)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H13F7O2/c1-2-9(10(21)7-3-5-8(14)6-4-7)11(22,12(15,16)17)13(18,19)20/h3-6,9-10,21-22H,2H2,1H3
InChIKey
KUQJCEHGLUERBM-UHFFFAOYSA-N
Compound name
2-ethyl-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.08038 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08766 167.1
[M+Na]+ 357.06960 174.0
[M-H]- 333.07310 159.1
[M+NH4]+ 352.11420 179.2
[M+K]+ 373.04354 170.0
[M+H-H2O]+ 317.07764 156.5
[M+HCOO]- 379.07858 173.5
[M+CH3COO]- 393.09423 204.9
[M+Na-2H]- 355.05505 167.6
[M]+ 334.07983 155.9
[M]- 334.08093 155.9
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.