CID 36954

34848-23-2

Structural Information

Molecular Formula
C12H9F9O2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C12H9F9O2/c13-10(14,15)7-3-1-2-6(4-7)8(22)5-9(23,11(16,17)18)12(19,20)21/h1-4,8,22-23H,5H2
InChIKey
HQERBWZZPCIKBQ-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.04587 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05315 168.9
[M+Na]+ 379.03509 177.0
[M-H]- 355.03859 159.0
[M+NH4]+ 374.07969 180.1
[M+K]+ 395.00903 172.5
[M+H-H2O]+ 339.04313 157.1
[M+HCOO]- 401.04407 172.9
[M+CH3COO]- 415.05972 207.0
[M+Na-2H]- 377.02054 170.9
[M]+ 356.04532 154.5
[M]- 356.04642 154.5
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.