CID 502242

Schembl27870805

Structural Information

Molecular Formula
C12H11F5O3
SMILES
C1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2F)F)C(F)(F)F)CO)O
InChI
InChI=1S/C12H11F5O3/c13-7-2-8(14)6(12(15,16)17)1-5(7)10-3-9(19)11(4-18)20-10/h1-2,9-11,18-19H,3-4H2/t9-,10+,11+/m0/s1
InChIKey
XKWFGABVBAMTQC-HBNTYKKESA-N
Compound name
(2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

298.06284 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07012 159.1
[M+Na]+ 321.05206 168.8
[M-H]- 297.05556 158.2
[M+NH4]+ 316.09666 174.1
[M+K]+ 337.02600 165.1
[M+H-H2O]+ 281.06010 150.1
[M+HCOO]- 343.06104 171.7
[M+CH3COO]- 357.07669 197.4
[M+Na-2H]- 319.03751 158.5
[M]+ 298.06229 152.2
[M]- 298.06339 152.2
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