CID 62739400

3-{[4-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxylic acid

Structural Information

Molecular Formula
C13H13F3O3
SMILES
C1COCC1(CC2=CC=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H13F3O3/c14-13(15,16)10-3-1-9(2-4-10)7-12(11(17)18)5-6-19-8-12/h1-4H,5-8H2,(H,17,18)
InChIKey
VEJUUPQZBSPJHP-UHFFFAOYSA-N
Compound name
3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.08167 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.088946 156.9
[M+Na]+ 297.070888 163.9
[M-H]- 273.074394 158.9
[M+NH4]+ 292.115493 174.5
[M+K]+ 313.044828 161.8
[M+H-H2O]+ 257.078930 149.4
[M+HCOO]- 319.079871 172.2
[M+CH3COO]- 333.095521 191.7
[M+Na-2H]- 295.056336 160.1
[M]+ 274.08112142 152.1
[M]- 274.08221858 152.1
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.