CID 59119

101914-06-1

Structural Information

Molecular Formula
C14H16F6O2
SMILES
CC(CCC1=CC=CC=C1)(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C14H16F6O2/c1-11(21,8-7-10-5-3-2-4-6-10)9-12(22,13(15,16)17)14(18,19)20/h2-6,21-22H,7-9H2,1H3
InChIKey
WJHDTFXGJFXIGK-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-4-methyl-6-phenyl-2-(trifluoromethyl)hexane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.10544 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11272 170.2
[M+Na]+ 353.09466 176.6
[M-H]- 329.09816 163.1
[M+NH4]+ 348.13926 182.5
[M+K]+ 369.06860 172.2
[M+H-H2O]+ 313.10270 160.4
[M+HCOO]- 375.10364 177.7
[M+CH3COO]- 389.11929 202.8
[M+Na-2H]- 351.08011 174.7
[M]+ 330.10489 161.0
[M]- 330.10599 161.0
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.