CID 122164402

Rac-3-[(2r,5s)-5-(trifluoromethyl)oxolan-2-yl]propanoic acid

Structural Information

Molecular Formula
C8H11F3O3
SMILES
C1C[C@@H](O[C@@H]1CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C8H11F3O3/c9-8(10,11)6-3-1-5(14-6)2-4-7(12)13/h5-6H,1-4H2,(H,12,13)/t5-,6+/m0/s1
InChIKey
NDZSXFNWSDLMTD-NTSWFWBYSA-N
Compound name
3-[(2S,5R)-5-(trifluoromethyl)oxolan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.06602 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07330 141.2
[M+Na]+ 235.05524 147.9
[M-H]- 211.05874 139.8
[M+NH4]+ 230.09984 159.6
[M+K]+ 251.02918 147.4
[M+H-H2O]+ 195.06328 134.4
[M+HCOO]- 257.06422 156.6
[M+CH3COO]- 271.07987 181.6
[M+Na-2H]- 233.04069 143.6
[M]+ 212.06547 136.5
[M]- 212.06657 136.5
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.