CID 165986479

1908500-18-4

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]+ 199.057656 136.5
[M+Na]+ 221.039598 142.8
[M-H]- 197.043104 135.1
[M+NH4]+ 216.084203 153.6
[M+K]+ 237.013538 142.7
[M+H-H2O]+ 181.047640 129.3
[M+HCOO]- 243.048581 150.1
[M+CH3COO]- 257.064231 178.9
[M+Na-2H]- 219.025046 140.5
[M]+ 198.04983142 129.3
[M]- 198.05092858 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.