CID 36953

34848-22-1

Structural Information

Molecular Formula
C11H9ClF6O2
SMILES
C1=CC(=CC(=C1)Cl)C(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C11H9ClF6O2/c12-7-3-1-2-6(4-7)8(19)5-9(20,10(13,14)15)11(16,17)18/h1-4,8,19-20H,5H2
InChIKey
ZJZRKRQGCWWBSW-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.01953 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.02681 158.8
[M+Na]+ 345.00875 167.5
[M-H]- 321.01225 152.4
[M+NH4]+ 340.05335 172.6
[M+K]+ 360.98269 161.8
[M+H-H2O]+ 305.01679 150.1
[M+HCOO]- 367.01773 163.7
[M+CH3COO]- 381.03338 198.9
[M+Na-2H]- 342.99420 161.9
[M]+ 322.01898 151.3
[M]- 322.02008 151.3
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.