CID 36952

34844-51-4

Structural Information

Molecular Formula
C11H10F6O2
SMILES
C1=CC=C(C=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C11H10F6O2/c12-10(13,14)9(19,11(15,16)17)6-8(18)7-4-2-1-3-5-7/h1-5,8,18-19H,6H2
InChIKey
IOXCYVTZRDCFPD-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-phenyl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

288.0585 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06578 156.2
[M+Na]+ 311.04772 163.3
[M-H]- 287.05122 149.4
[M+NH4]+ 306.09232 170.1
[M+K]+ 327.02166 159.5
[M+H-H2O]+ 271.05576 146.5
[M+HCOO]- 333.05670 165.3
[M+CH3COO]- 347.07235 194.0
[M+Na-2H]- 309.03317 160.1
[M]+ 288.05795 146.0
[M]- 288.05905 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe