CID 119031814

Rac-(2r,3r)-3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane

Structural Information

Molecular Formula
C13H14ClF3O
SMILES
C1C[C@H]([C@@H](OC1)C2=CC=C(C=C2)C(F)(F)F)CCl
InChI
InChI=1S/C13H14ClF3O/c14-8-10-2-1-7-18-12(10)9-3-5-11(6-4-9)13(15,16)17/h3-6,10,12H,1-2,7-8H2/t10-,12-/m0/s1
InChIKey
QZNZCJZJOFBFID-JQWIXIFHSA-N
Compound name
(2R,3R)-3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0685 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07578 158.4
[M+Na]+ 301.05772 165.8
[M-H]- 277.06122 161.1
[M+NH4]+ 296.10232 173.9
[M+K]+ 317.03166 161.5
[M+H-H2O]+ 261.06576 149.7
[M+HCOO]- 323.06670 168.7
[M+CH3COO]- 337.08235 196.0
[M+Na-2H]- 299.04317 161.8
[M]+ 278.06795 153.8
[M]- 278.06905 153.8
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.