CID 36965

34848-35-6

Structural Information

Molecular Formula
C13H14F6O3
SMILES
CC(C(C1=CC=C(C=C1)OC)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H14F6O3/c1-7(11(21,12(14,15)16)13(17,18)19)10(20)8-3-5-9(22-2)6-4-8/h3-7,10,20-21H,1-2H3
InChIKey
CPGVZBGRVUGICW-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-methoxyphenyl)-2-methyl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.08472 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09200 167.0
[M+Na]+ 355.07394 173.8
[M-H]- 331.07744 160.3
[M+NH4]+ 350.11854 179.3
[M+K]+ 371.04788 170.8
[M+H-H2O]+ 315.08198 157.2
[M+HCOO]- 377.08292 174.8
[M+CH3COO]- 391.09857 204.0
[M+Na-2H]- 353.05939 168.4
[M]+ 332.08417 158.7
[M]- 332.08527 158.7
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.