CID 165986479

Rac-(3r,6r)-6-(trifluoromethyl)oxane-3-carboxylic acid, cis

Structural Information

Molecular Formula
C7H9F3O3
SMILES
C1C[C@@H](OC[C@@H]1C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H9F3O3/c8-7(9,10)5-2-1-4(3-13-5)6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5-/m1/s1
InChIKey
DVWUKMBFEJJCFD-RFZPGFLSSA-N
Compound name
(3R,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.05038 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05766 136.5
[M+Na]+ 221.03960 142.8
[M-H]- 197.04310 135.1
[M+NH4]+ 216.08420 153.6
[M+K]+ 237.01354 142.7
[M+H-H2O]+ 181.04764 129.3
[M+HCOO]- 243.04858 150.1
[M+CH3COO]- 257.06423 178.9
[M+Na-2H]- 219.02505 140.5
[M]+ 198.04983 129.3
[M]- 198.05093 129.3
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.