CID 294132

34848-29-8

Structural Information

Molecular Formula
C19H26F6O2
SMILES
CCCCCCCCC(C(C1=CC=CC=C1)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C19H26F6O2/c1-2-3-4-5-6-10-13-15(16(26)14-11-8-7-9-12-14)17(27,18(20,21)22)19(23,24)25/h7-9,11-12,15-16,26-27H,2-6,10,13H2,1H3
InChIKey
DQWOHLVEMFFEKW-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-2-octyl-1-phenyl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1837 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.19098 192.6
[M+Na]+ 423.17292 196.0
[M-H]- 399.17642 184.3
[M+NH4]+ 418.21752 201.9
[M+K]+ 439.14686 190.9
[M+H-H2O]+ 383.18096 181.5
[M+HCOO]- 445.18190 198.0
[M+CH3COO]- 459.19755 218.3
[M+Na-2H]- 421.15837 191.2
[M]+ 400.18315 184.6
[M]- 400.18425 184.6
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.